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CHEMDIV-ZINC04910318
MMsINC code: MMs00964284
Type:
Neutral
Formula:
C
2
6
H
3
1
N
3
O
SMILES:
O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:
InChI=1/C26H31N3O/c1-4-19-11-5-7-13-23(19)27-25-16-21(20-12-6-8-14-24(20)28-25)26(30)29-22-15-9-10-17(2)18(22)3/h5-8,11-14,16-18,22H,4,9-10,15H2,1-3H3,(H,27,28)(H,29,30)/t17-,18+,22-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=104.082 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 401.554 g/mol
logS: -6.91495
SlogP: 6.09527
Reactive groups: 0
Topological Properties
Globularity: 0.0806219
Sterimol/B1: 2.27021
Sterimol/B2: 4.27358
Sterimol/B3: 4.62604
Sterimol/B4: 11.8461
Sterimol/L: 16.4252
Surface and Volume Properties
Accessible surface: 700.247
Positive charged surface: 449.898
Negative charged surface: 244.779
Volume: 417.25
Hydrophobic surface: 603.116
Hydrophilic surface: 97.131
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.