MMsINC Database Search


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MMsINC code: MMs02357128

Type: Neutral
Formula: C₂₁H₁₇N

SMILES:

[nH]1c2c(cccc2)c(-c2ccccc2)c1Cc1ccccc1

InChI:

InChI=1/C21H17N/c1-3-9-16(10-4-1)15-20-21(17-11-5-2-6-12-17)18-13-7-8-14-19(18)22-20/h1-14,22H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4253 kcal/mol

Physical Properties
Molecular Weight: 283.374 g/mol	logS: -6.05701	SlogP: 5.42567	Reactive groups: 0

Topological Properties
Globularity: 0.207096	Sterimol/B1: 2.31426	Sterimol/B2: 3.48892	Sterimol/B3: 5.23587
Sterimol/B4: 8.47432	Sterimol/L: 13.1031

Surface and Volume Properties
Accessible surface: 524.548	Positive charged surface: 303.058	Negative charged surface: 217.385	Volume: 301.25
Hydrophobic surface: 503.559	Hydrophilic surface: 20.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.