MMsINC Database Search


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MMsINC code: MMs00835641

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C1N(CCCc2c3cc(ccc3[nH]c2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O2/c1-13-8-9-18-17(11-13)14(12-21-18)5-4-10-22-19(23)15-6-2-3-7-16(15)20(22)24/h2-3,6-9,11-12,21H,4-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4924 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.72969	SlogP: 3.70509	Reactive groups: 0

Topological Properties
Globularity: 0.0820359	Sterimol/B1: 2.12622	Sterimol/B2: 3.52375	Sterimol/B3: 4.10017
Sterimol/B4: 8.17942	Sterimol/L: 16.1849

Surface and Volume Properties
Accessible surface: 582.77	Positive charged surface: 341.9	Negative charged surface: 236.373	Volume: 313
Hydrophobic surface: 460.109	Hydrophilic surface: 122.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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.