MMsINC Database Search


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MMsINC code: MMs03523911

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N1(CCCCC1c1ccc(cc1)C)C

InChI:

InChI=1/C13H19N/c1-11-6-8-12(9-7-11)13-5-3-4-10-14(13)2/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6161 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.4844	SlogP: 3.24732	Reactive groups: 0

Topological Properties
Globularity: 0.128675	Sterimol/B1: 3.15131	Sterimol/B2: 3.81899	Sterimol/B3: 3.90462
Sterimol/B4: 4.58596	Sterimol/L: 12.9541

Surface and Volume Properties
Accessible surface: 422.011	Positive charged surface: 319.311	Negative charged surface: 102.7	Volume: 216.625
Hydrophobic surface: 421.779	Hydrophilic surface: 0.23200000000003

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

MMs03523912
PUBCHEM-ZINC06071079