MMsINC Database Search


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MMsINC code: MMs02661287

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

n1c(c2c(CCC2)c(-c2ccccc2)c1C#N)-c1ncccc1

InChI:

InChI=1/C20H15N3/c21-13-18-19(14-7-2-1-3-8-14)15-9-6-10-16(15)20(23-18)17-11-4-5-12-22-17/h1-5,7-8,11-12H,6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6627 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -5.21038	SlogP: 4.17092	Reactive groups: 0

Topological Properties
Globularity: 0.0584192	Sterimol/B1: 3.36686	Sterimol/B2: 3.39171	Sterimol/B3: 5.3835
Sterimol/B4: 5.89369	Sterimol/L: 16.3161

Surface and Volume Properties
Accessible surface: 543.213	Positive charged surface: 334.978	Negative charged surface: 206.862	Volume: 301.125
Hydrophobic surface: 448.457	Hydrophilic surface: 94.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.