MMsINC Database Search


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MMsINC code: MMs02465465

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N1(C2C(CCCC2)c2c1cccc2)C

InChI:

InChI=1/C13H17N/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2,4,6,8,11,13H,3,5,7,9H2,1H3/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7609 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.64009	SlogP: 3.1626	Reactive groups: 0

Topological Properties
Globularity: 0.124944	Sterimol/B1: 2.03903	Sterimol/B2: 3.09333	Sterimol/B3: 3.17987
Sterimol/B4: 6.82288	Sterimol/L: 11.5939

Surface and Volume Properties
Accessible surface: 393.406	Positive charged surface: 293.706	Negative charged surface: 99.7002	Volume: 204.75
Hydrophobic surface: 390.933	Hydrophilic surface: 2.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.