MMsINC Database Search


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MMsINC code: MMs00306615

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

OC1(CC([NH+](CC1C)C)C)Cc1ccccc1

InChI:

InChI=1/C15H23NO/c1-12-11-16(3)13(2)9-15(12,17)10-14-7-5-4-6-8-14/h4-8,12-13,17H,9-11H2,1-3H3/p+1/t12-,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2176 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.17223	SlogP: 0.90317	Reactive groups: 0

Topological Properties
Globularity: 0.158585	Sterimol/B1: 2.15345	Sterimol/B2: 2.19136	Sterimol/B3: 5.05684
Sterimol/B4: 6.91167	Sterimol/L: 13.5669

Surface and Volume Properties
Accessible surface: 463.212	Positive charged surface: 345.866	Negative charged surface: 117.346	Volume: 263.375
Hydrophobic surface: 385.547	Hydrophilic surface: 77.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00306614
ASINEX-ZINC04128448