MMsINC Database Search


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MMsINC code: MMs01697430

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N(CCc1ccccc1)C1CCCC1

InChI:

InChI=1/C13H19N/c1-2-6-12(7-3-1)10-11-14-13-8-4-5-9-13/h1-3,6-7,13-14H,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5384 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.14277	SlogP: 2.76127	Reactive groups: 0

Topological Properties
Globularity: 0.0658671	Sterimol/B1: 2.59601	Sterimol/B2: 3.47998	Sterimol/B3: 4.02583
Sterimol/B4: 4.13868	Sterimol/L: 14.3186

Surface and Volume Properties
Accessible surface: 451.161	Positive charged surface: 314.911	Negative charged surface: 136.25	Volume: 217.5
Hydrophobic surface: 436.883	Hydrophilic surface: 14.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01697431
ENAMINE-ZINC06787573