MMsINC Database Search


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MMsINC code: MMs02379335

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

N1(c2c(-c3c(cccc3)C1C)cccc2)C

InChI:

InChI=1/C15H15N/c1-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16(11)2/h3-11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.574 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -4.18828	SlogP: 3.9599	Reactive groups: 0

Topological Properties
Globularity: 0.110688	Sterimol/B1: 2.48228	Sterimol/B2: 2.85581	Sterimol/B3: 3.85186
Sterimol/B4: 7.42671	Sterimol/L: 11.7961

Surface and Volume Properties
Accessible surface: 410.077	Positive charged surface: 254.446	Negative charged surface: 149.951	Volume: 223.5
Hydrophobic surface: 390.118	Hydrophilic surface: 19.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.