MMsINC Database Search


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MMsINC code: MMs00323010

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

O=C(NC1CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C12H16N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h1-5,11,13H,6-9H2,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4098 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.82594	SlogP: 0.1422	Reactive groups: 0

Topological Properties
Globularity: 0.0861052	Sterimol/B1: 3.30837	Sterimol/B2: 3.49168	Sterimol/B3: 3.73423
Sterimol/B4: 4.28916	Sterimol/L: 14.0438

Surface and Volume Properties
Accessible surface: 439.22	Positive charged surface: 319.928	Negative charged surface: 119.292	Volume: 213.625
Hydrophobic surface: 343.018	Hydrophilic surface: 96.202

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

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:

MMs00323009
ASINEX-ZINC04290748