MMsINC Database Search


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MMsINC code: MMs03924461

Type: Neutral
Formula: C₃₀H₂₄N₂

SMILES:

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

InChI:

InChI=1/C30H24N2/c31-23-29(25-13-5-1-6-14-25,26-15-7-2-8-16-26)21-22-30(24-32,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H,21-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.509 kcal/mol

Physical Properties
Molecular Weight: 412.536 g/mol	logS: -7.4416	SlogP: 6.78637	Reactive groups: 0

Topological Properties
Globularity: 0.255411	Sterimol/B1: 2.67081	Sterimol/B2: 3.07869	Sterimol/B3: 7.52558
Sterimol/B4: 9.38655	Sterimol/L: 15.9055

Surface and Volume Properties
Accessible surface: 672.6	Positive charged surface: 334.717	Negative charged surface: 337.883	Volume: 427.875
Hydrophobic surface: 578.349	Hydrophilic surface: 94.251

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.