MMsINC Database Search


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MMsINC code: MMs00719508

Type: Ionized
Formula: C₁₅H₂₆NO+

SMILES:

O(CCC[NH2+]C(CC)C)c1ccccc1CC

InChI:

InChI=1/C15H25NO/c1-4-13(3)16-11-8-12-17-15-10-7-6-9-14(15)5-2/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6456 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -2.91146	SlogP: 2.37977	Reactive groups: 0

Topological Properties
Globularity: 0.0413224	Sterimol/B1: 2.48922	Sterimol/B2: 3.21277	Sterimol/B3: 3.55209
Sterimol/B4: 7.4528	Sterimol/L: 16.1145

Surface and Volume Properties
Accessible surface: 543.125	Positive charged surface: 400.232	Negative charged surface: 142.893	Volume: 277.625
Hydrophobic surface: 462.884	Hydrophilic surface: 80.241

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

MMs00719507
CHEMBRIDGE-ZINC02822819