MMsINC Database Search


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MMsINC code: MMs00086962

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(NC1CCCc2c1[nH]c1c2cc(cc1)C)C

InChI:

InChI=1/C15H18N2O/c1-9-6-7-13-12(8-9)11-4-3-5-14(15(11)17-13)16-10(2)18/h6-8,14,17H,3-5H2,1-2H3,(H,16,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7746 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.04252	SlogP: 3.08529	Reactive groups: 0

Topological Properties
Globularity: 0.0770132	Sterimol/B1: 2.82999	Sterimol/B2: 4.01985	Sterimol/B3: 4.52932
Sterimol/B4: 4.81063	Sterimol/L: 14.9384

Surface and Volume Properties
Accessible surface: 485.075	Positive charged surface: 317.738	Negative charged surface: 161.708	Volume: 247.625
Hydrophobic surface: 414.956	Hydrophilic surface: 70.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.