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MMsINC code: MMs00448556

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3641 kcal/mol

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

Topological Properties
Globularity: 0.213172	Sterimol/B1: 2.25838	Sterimol/B2: 3.50141	Sterimol/B3: 4.02283
Sterimol/B4: 8.02394	Sterimol/L: 12.4753

Surface and Volume Properties
Accessible surface: 478.343	Positive charged surface: 350.782	Negative charged surface: 127.561	Volume: 263.25
Hydrophobic surface: 301.172	Hydrophilic surface: 177.171

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

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Parent related molecule:

MMs00448555
AURORAFEINCHEMIE-ZINC01569736