MMsINC Database Search


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MMsINC code: MMs00644081

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

O1C(C[NH+](CC1C)CCCc1ccccc1)C

InChI:

InChI=1/C15H23NO/c1-13-11-16(12-14(2)17-13)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3/p+1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3575 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.44108	SlogP: 1.31127	Reactive groups: 0

Topological Properties
Globularity: 0.0706916	Sterimol/B1: 2.54819	Sterimol/B2: 3.36885	Sterimol/B3: 3.72898
Sterimol/B4: 6.62589	Sterimol/L: 15.7849

Surface and Volume Properties
Accessible surface: 522.954	Positive charged surface: 383.767	Negative charged surface: 139.187	Volume: 263.75
Hydrophobic surface: 456.821	Hydrophilic surface: 66.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00644080
CHEMBRIDGE-ZINC00757514