MMsINC Database Search


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MMsINC code: MMs03952362

Type: Ionized
Formula: C₁₃H₂₀N+

SMILES:

[NH2+]1C2CC(CCC2=CCC1CC=C)=C

InChI:

InChI=1/C13H19N/c1-3-4-12-8-7-11-6-5-10(2)9-13(11)14-12/h3,7,12-14H,1-2,4-6,8-9H2/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0138 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -1.49818	SlogP: 1.9333	Reactive groups: 0

Topological Properties
Globularity: 0.179928	Sterimol/B1: 2.43092	Sterimol/B2: 2.53224	Sterimol/B3: 4.44497
Sterimol/B4: 6.95623	Sterimol/L: 11.5221

Surface and Volume Properties
Accessible surface: 424.873	Positive charged surface: 302.927	Negative charged surface: 121.945	Volume: 219.75
Hydrophobic surface: 311.291	Hydrophilic surface: 113.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

MMs03952361
VITASM-ZINC04499438