MMsINC Database Search


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MMsINC code: MMs00053137

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O/c1-13-6-8-14(9-7-13)18(21)19-11-10-15-12-20-17-5-3-2-4-16(15)17/h2-9,12,20H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4891 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.1242	SlogP: 3.44879	Reactive groups: 0

Topological Properties
Globularity: 0.0497797	Sterimol/B1: 3.03491	Sterimol/B2: 4.47527	Sterimol/B3: 4.575
Sterimol/B4: 4.89019	Sterimol/L: 17.866

Surface and Volume Properties
Accessible surface: 549.02	Positive charged surface: 322.942	Negative charged surface: 221.804	Volume: 286.125
Hydrophobic surface: 460.763	Hydrophilic surface: 88.257

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.