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CHEMDIV-ZINC04669548
MMsINC code: MMs00940848
Type:
Neutral
Formula:
C
2
5
H
3
0
N
2
O
SMILES:
O=C(NC1CCCCC1C)CCc1c2c(n(c1)Cc1ccccc1)cccc2
InChI:
InChI=1/C25H30N2O/c1-19-9-5-7-13-23(19)26-25(28)16-15-21-18-27(17-20-10-3-2-4-11-20)24-14-8-6-12-22(21)24/h2-4,6,8,10-12,14,18-19,23H,5,7,9,13,15-17H2,1H3,(H,26,28)/t19-,23+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=59.1199 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 374.528 g/mol
logS: -5.09912
SlogP: 5.58347
Reactive groups: 0
Topological Properties
Globularity: 0.0501246
Sterimol/B1: 3.36433
Sterimol/B2: 4.22153
Sterimol/B3: 4.27483
Sterimol/B4: 7.17528
Sterimol/L: 18.6716
Surface and Volume Properties
Accessible surface: 691.789
Positive charged surface: 452.623
Negative charged surface: 234.889
Volume: 398.125
Hydrophobic surface: 624.922
Hydrophilic surface: 66.867
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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.