MMsINC Database Search


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MMsINC code: MMs02226994

Type: Tautomer
Formula: C₁₂H₂₃N

SMILES:

N(C\C=C(/CCC=C(C)C)\C)(C)C

InChI:

InChI=1/C12H23N/c1-11(2)7-6-8-12(3)9-10-13(4)5/h7,9H,6,8,10H2,1-5H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6508 kcal/mol

Physical Properties
Molecular Weight: 181.323 g/mol	logS: -2.49932	SlogP: 3.2407	Reactive groups: 0

Topological Properties
Globularity: 0.0684597	Sterimol/B1: 2.47523	Sterimol/B2: 2.65377	Sterimol/B3: 3.82717
Sterimol/B4: 6.53486	Sterimol/L: 14.1969

Surface and Volume Properties
Accessible surface: 466.152	Positive charged surface: 368.111	Negative charged surface: 98.0414	Volume: 226.5
Hydrophobic surface: 437.033	Hydrophilic surface: 29.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02226993
NCID-ZINC01565446