MMsINC Database Search


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MMsINC code: MMs02011300

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C(C(=O)N1CCc2c1cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H18N2O2/c1-13-18(15-8-4-6-10-17(15)21(13)2)19(23)20(24)22-12-11-14-7-3-5-9-16(14)22/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2406 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.2614	SlogP: 3.61789	Reactive groups: 0

Topological Properties
Globularity: 0.107057	Sterimol/B1: 2.04794	Sterimol/B2: 3.52835	Sterimol/B3: 4.7019
Sterimol/B4: 8.3377	Sterimol/L: 15.1297

Surface and Volume Properties
Accessible surface: 548.083	Positive charged surface: 332.307	Negative charged surface: 212.425	Volume: 313.75
Hydrophobic surface: 491.657	Hydrophilic surface: 56.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.