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CHEMDIV-ZINC06894624
MMsINC code: MMs01056358
Type:
Neutral
Formula:
C
1
8
H
2
3
N
3
O
2
SMILES:
O=C1Nc2c(cccc2)C12N1C(CC2C(=O)NCCC)CCC1
InChI:
InChI=1/C18H23N3O2/c1-2-9-19-16(22)14-11-12-6-5-10-21(12)18(14)13-7-3-4-8-15(13)20-17(18)23/h3-4,7-8,12,14H,2,5-6,9-11H2,1H3,(H,19,22)(H,20,23)/t12-,14-,18+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=98.8293 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 313.401 g/mol
logS: -2.96828
SlogP: 2.156
Reactive groups: 0
Topological Properties
Globularity: 0.226454
Sterimol/B1: 2.92647
Sterimol/B2: 3.832
Sterimol/B3: 5.51357
Sterimol/B4: 6.64221
Sterimol/L: 14.4246
Surface and Volume Properties
Accessible surface: 521.374
Positive charged surface: 374.81
Negative charged surface: 146.564
Volume: 303.5
Hydrophobic surface: 399.892
Hydrophilic surface: 121.482
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs01056359
CHEMDIV-ZINC06894624