MMsINC Database Search


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MMsINC code: MMs00113049

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(NC1CCCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O/c18-15(17-12-5-1-2-6-12)9-11-10-16-14-8-4-3-7-13(11)14/h3-4,7-8,10,12,16H,1-2,5-6,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6684 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.8383	SlogP: 2.76917	Reactive groups: 0

Topological Properties
Globularity: 0.0601646	Sterimol/B1: 2.55777	Sterimol/B2: 3.51066	Sterimol/B3: 3.52506
Sterimol/B4: 6.56955	Sterimol/L: 14.8456

Surface and Volume Properties
Accessible surface: 493.395	Positive charged surface: 330.789	Negative charged surface: 158.996	Volume: 248.625
Hydrophobic surface: 414.568	Hydrophilic surface: 78.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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.