MMsINC Database Search


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MMsINC code: MMs02874448

Type: Neutral
Formula: C₁₂H₂₁N

SMILES:

N(CC1CC1)CCC=1CCCCC=1

InChI:

InChI=1/C12H21N/c1-2-4-11(5-3-1)8-9-13-10-12-6-7-12/h4,12-13H,1-3,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3831 kcal/mol

Physical Properties
Molecular Weight: 179.307 g/mol	logS: -1.95354	SlogP: 2.8765	Reactive groups: 0

Topological Properties
Globularity: 0.0630606	Sterimol/B1: 2.93086	Sterimol/B2: 3.57494	Sterimol/B3: 3.5853
Sterimol/B4: 3.60059	Sterimol/L: 14.7974

Surface and Volume Properties
Accessible surface: 450.475	Positive charged surface: 347.697	Negative charged surface: 102.777	Volume: 214.75
Hydrophobic surface: 372.962	Hydrophilic surface: 77.513

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

MMs02874449
PUBCHEM-ZINC02132396