MMsINC Database Search


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MMsINC code: MMs02121849

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C1C=CN(CCc2c3c([nH]c2)cccc3)C(C)=C1C

InChI:

InChI=1/C17H18N2O/c1-12-13(2)19(10-8-17(12)20)9-7-14-11-18-16-6-4-3-5-15(14)16/h3-6,8,10-11,18H,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.052 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.95614	SlogP: 3.40267	Reactive groups: 1

Topological Properties
Globularity: 0.0279604	Sterimol/B1: 2.57239	Sterimol/B2: 2.8877	Sterimol/B3: 2.97824
Sterimol/B4: 6.59661	Sterimol/L: 15.0535

Surface and Volume Properties
Accessible surface: 498.555	Positive charged surface: 287.809	Negative charged surface: 206.322	Volume: 271.75
Hydrophobic surface: 403.152	Hydrophilic surface: 95.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.