MMsINC Database Search


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MMsINC code: MMs03147830

Type: Neutral
Formula: C₁₇H₁₅N

SMILES:

N1(CC1)C1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C17H15N/c1-3-7-15-13(5-1)9-10-14-6-2-4-8-16(14)17(15)18-11-12-18/h1-10,17H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6963 kcal/mol

Physical Properties
Molecular Weight: 233.314 g/mol	logS: -3.77485	SlogP: 3.6709	Reactive groups: 1

Topological Properties
Globularity: 0.375502	Sterimol/B1: 2.3635	Sterimol/B2: 3.29916	Sterimol/B3: 4.89891
Sterimol/B4: 6.74501	Sterimol/L: 11.7761

Surface and Volume Properties
Accessible surface: 452.476	Positive charged surface: 268.295	Negative charged surface: 184.181	Volume: 246.75
Hydrophobic surface: 452.036	Hydrophilic surface: 0.44

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

MMs03147831
PUBCHEM-ZINC04655736