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MMsINC code: MMs00448558

Type: Ionized
Formula: C₁₄H₂₀N₃O₂+

SMILES:

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

InChI:

InChI=1/C14H19N3O2/c15-13(18)12(9-10-5-2-1-3-6-10)17-14(19)11-7-4-8-16-11/h1-3,5-6,11-12,16H,4,7-9H2,(H2,15,18)(H,17,19)/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2878 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.16597	SlogP: -1.07503	Reactive groups: 0

Topological Properties
Globularity: 0.150858	Sterimol/B1: 2.42882	Sterimol/B2: 3.48098	Sterimol/B3: 4.05337
Sterimol/B4: 8.56738	Sterimol/L: 12.7825

Surface and Volume Properties
Accessible surface: 510.556	Positive charged surface: 353.755	Negative charged surface: 156.801	Volume: 262.5
Hydrophobic surface: 342.618	Hydrophilic surface: 167.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00448557
AURORAFEINCHEMIE-ZINC01569738