MMsINC Database Search


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MMsINC code: MMs02310718

Type: Neutral
Formula: C₂₈H₂₀N₂

SMILES:

N#CC(C(C#N)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H20N2/c29-21-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)28(22-30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=291.553 kcal/mol

Physical Properties
Molecular Weight: 384.482 g/mol	logS: -7.03806	SlogP: 6.00617	Reactive groups: 0

Topological Properties
Globularity: 0.231694	Sterimol/B1: 2.9038	Sterimol/B2: 4.21743	Sterimol/B3: 5.56233
Sterimol/B4: 8.69896	Sterimol/L: 11.7126

Surface and Volume Properties
Accessible surface: 599.504	Positive charged surface: 296.782	Negative charged surface: 302.722	Volume: 380.125
Hydrophobic surface: 524.52	Hydrophilic surface: 74.984

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.