MMsINC Database Search


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MMsINC code: MMs02328275

Type: Tautomer
Formula: C₁₂H₂₅N

SMILES:

NC1CCC(CC1)CC(CCC)C

InChI:

InChI=1/C12H25N/c1-3-4-10(2)9-11-5-7-12(13)8-6-11/h10-12H,3-9,13H2,1-2H3/t10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3545 kcal/mol

Physical Properties
Molecular Weight: 183.339 g/mol	logS: -3.84436	SlogP: 3.3302	Reactive groups: 0

Topological Properties
Globularity: 0.0961032	Sterimol/B1: 2.57364	Sterimol/B2: 3.48066	Sterimol/B3: 4.2058
Sterimol/B4: 4.26384	Sterimol/L: 14.5506

Surface and Volume Properties
Accessible surface: 436.476	Positive charged surface: 347.298	Negative charged surface: 89.1777	Volume: 221
Hydrophobic surface: 335.312	Hydrophilic surface: 101.164

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02328274
NCID-ZINC01697817