MMsINC Database Search


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MMsINC code: MMs02347089

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

n1(c2c(c3c1cccc3)cc1CCCCc1c2)C

InChI:

InChI=1/C17H17N/c1-18-16-9-5-4-8-14(16)15-10-12-6-2-3-7-13(12)11-17(15)18/h4-5,8-11H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8751 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -5.29171	SlogP: 4.56944	Reactive groups: 0

Topological Properties
Globularity: 0.0247586	Sterimol/B1: 2.01825	Sterimol/B2: 2.91816	Sterimol/B3: 2.98837
Sterimol/B4: 7.29822	Sterimol/L: 14.1861

Surface and Volume Properties
Accessible surface: 464.675	Positive charged surface: 306.773	Negative charged surface: 146.506	Volume: 252.375
Hydrophobic surface: 464.675	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.