MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00744240

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(C(=O)C1[NH2+]C(CCC1)C)Cc1ccccc1

InChI:

InChI=1/C14H19NO2/c1-11-6-5-9-13(15-11)14(16)17-10-12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/p+1/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6708 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.59052	SlogP: 1.5006	Reactive groups: 0

Topological Properties
Globularity: 0.07018	Sterimol/B1: 2.91203	Sterimol/B2: 3.541	Sterimol/B3: 3.5472
Sterimol/B4: 5.3689	Sterimol/L: 15.5079

Surface and Volume Properties
Accessible surface: 493.139	Positive charged surface: 345.819	Negative charged surface: 147.32	Volume: 247.875
Hydrophobic surface: 413.936	Hydrophilic surface: 79.203

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:

MMs00744239
CHEMBRIDGE-ZINC02973832