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CHEMDIV-ZINC06946987
MMsINC code: MMs01067679
Type:
Neutral
Formula:
C
1
7
H
2
3
N
3
O
SMILES:
O=C(NC1CCCN(C1)CC)Cc1c2c([nH]c1)cccc2
InChI:
InChI=1/C17H23N3O/c1-2-20-9-5-6-14(12-20)19-17(21)10-13-11-18-16-8-4-3-7-15(13)16/h3-4,7-8,11,14,18H,2,5-6,9-10,12H2,1H3,(H,19,21)/t14-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=48.8324 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 285.391 g/mol
logS: -2.65986
SlogP: 2.31087
Reactive groups: 0
Topological Properties
Globularity: 0.0519041
Sterimol/B1: 2.48928
Sterimol/B2: 4.32415
Sterimol/B3: 4.44292
Sterimol/B4: 4.90138
Sterimol/L: 17.2395
Surface and Volume Properties
Accessible surface: 560.362
Positive charged surface: 399.995
Negative charged surface: 157.129
Volume: 296.875
Hydrophobic surface: 453.967
Hydrophilic surface: 106.395
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs01067680
CHEMDIV-ZINC06946987