MMsINC Database Search


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MMsINC code: MMs03061900

Type: Neutral
Formula: C₁₂H₂₅N

SMILES:

N1CCC(CC)C1CCCCCC

InChI:

InChI=1/C12H25N/c1-3-5-6-7-8-12-11(4-2)9-10-13-12/h11-13H,3-10H2,1-2H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0253 kcal/mol

Physical Properties
Molecular Weight: 183.339 g/mol	logS: -3.21671	SlogP: 3.3449	Reactive groups: 0

Topological Properties
Globularity: 0.0544817	Sterimol/B1: 2.72952	Sterimol/B2: 3.45665	Sterimol/B3: 3.70772
Sterimol/B4: 4.65946	Sterimol/L: 15.2701

Surface and Volume Properties
Accessible surface: 460.81	Positive charged surface: 377.714	Negative charged surface: 83.0959	Volume: 224.375
Hydrophobic surface: 395.632	Hydrophilic surface: 65.178

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

MMs03061901
PUBCHEM-ZINC03733104