MMsINC Database Search


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MMsINC code: MMs02119219

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

n1(c2c(c3c1cccc3)c(ccc2C)C)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1426 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -4.54609	SlogP: 4.86374	Reactive groups: 0

Topological Properties
Globularity: 0.0749669	Sterimol/B1: 3.1485	Sterimol/B2: 3.40147	Sterimol/B3: 3.41256
Sterimol/B4: 8.06132	Sterimol/L: 11.4521

Surface and Volume Properties
Accessible surface: 456.97	Positive charged surface: 254.507	Negative charged surface: 192.032	Volume: 253
Hydrophobic surface: 404.518	Hydrophilic surface: 52.452

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.