MMsINC Database Search


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MMsINC code: MMs00600729

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C)C1CC1

InChI:

InChI=1/C15H18N2O/c1-10(17-15(18)11-6-7-11)8-12-9-16-14-5-3-2-4-13(12)14/h2-5,9-11,16H,6-8H2,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0055 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.51845	SlogP: 2.62507	Reactive groups: 0

Topological Properties
Globularity: 0.162967	Sterimol/B1: 2.27538	Sterimol/B2: 3.69191	Sterimol/B3: 4.27841
Sterimol/B4: 7.38675	Sterimol/L: 13.769

Surface and Volume Properties
Accessible surface: 493.849	Positive charged surface: 306.774	Negative charged surface: 183.36	Volume: 253.625
Hydrophobic surface: 358.528	Hydrophilic surface: 135.321

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.