MMsINC Database Search


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MMsINC code: MMs00001596

Type: Tautomer
Formula: C₁₄H₂₁N

SMILES:

N1CCCCC1C(CC)c1ccccc1

InChI:

InChI=1/C14H21N/c1-2-13(12-8-4-3-5-9-12)14-10-6-7-11-15-14/h3-5,8-9,13-15H,2,6-7,10-11H2,1H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6786 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.65799	SlogP: 3.3223	Reactive groups: 0

Topological Properties
Globularity: 0.328851	Sterimol/B1: 2.3371	Sterimol/B2: 3.77834	Sterimol/B3: 3.91103
Sterimol/B4: 7.59084	Sterimol/L: 10.771

Surface and Volume Properties
Accessible surface: 432.209	Positive charged surface: 314.045	Negative charged surface: 118.164	Volume: 231.125
Hydrophobic surface: 403.887	Hydrophilic surface: 28.322

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

search links for this molecule:

Parent related molecule:

MMs00001595
ACDBLOCKS-ZINC03734643