MMsINC Database Search


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MMsINC code: MMs02324640

Type: Tautomer
Formula: C₁₄H₂₇N

SMILES:

NC1CCC(CC1)CCCC1CCCC1

InChI:

InChI=1/C14H27N/c15-14-10-8-13(9-11-14)7-3-6-12-4-1-2-5-12/h12-14H,1-11,15H2/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7193 kcal/mol

Physical Properties
Molecular Weight: 209.377 g/mol	logS: -4.77276	SlogP: 3.8644	Reactive groups: 0

Topological Properties
Globularity: 0.0444747	Sterimol/B1: 2.38742	Sterimol/B2: 2.88807	Sterimol/B3: 2.97998
Sterimol/B4: 5.49297	Sterimol/L: 15.6261

Surface and Volume Properties
Accessible surface: 478.297	Positive charged surface: 400.305	Negative charged surface: 77.9914	Volume: 247.875
Hydrophobic surface: 418.883	Hydrophilic surface: 59.414

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

search links for this molecule:

Parent related molecule:

MMs02324639
NCID-ZINC01693030