MMsINC Database Search


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MMsINC code: MMs03021266

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

N(CC(CCC)c1ccccc1)(C)C

InChI:

InChI=1/C13H21N/c1-4-8-13(11-14(2)3)12-9-6-5-7-10-12/h5-7,9-10,13H,4,8,11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4652 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -2.55001	SlogP: 3.1319	Reactive groups: 0

Topological Properties
Globularity: 0.245497	Sterimol/B1: 2.15334	Sterimol/B2: 3.43711	Sterimol/B3: 4.02111
Sterimol/B4: 7.52933	Sterimol/L: 12.2031

Surface and Volume Properties
Accessible surface: 445.891	Positive charged surface: 343.034	Negative charged surface: 102.857	Volume: 228.875
Hydrophobic surface: 422.39	Hydrophilic surface: 23.501

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

MMs03021267
PUBCHEM-ZINC03609203