MMsINC Database Search


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MMsINC code: MMs00602504

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H20N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.561 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.858	SlogP: 5.4537	Reactive groups: 0

Topological Properties
Globularity: 0.128316	Sterimol/B1: 2.42973	Sterimol/B2: 3.36171	Sterimol/B3: 4.23879
Sterimol/B4: 10.6753	Sterimol/L: 14.3112

Surface and Volume Properties
Accessible surface: 581.69	Positive charged surface: 329.687	Negative charged surface: 252.003	Volume: 327.75
Hydrophobic surface: 551.714	Hydrophilic surface: 29.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.