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MMsINC code: MMs02082557

Type: Ionized
Formula: C₁₄H₂₁N₄O₃+

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C14H20N4O3/c1-10(19)16-11-4-6-12(7-5-11)17-14(21)13(20)15-8-9-18(2)3/h4-7H,8-9H2,1-3H3,(H,15,20)(H,16,19)(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3496 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -1.84249	SlogP: -1.1558	Reactive groups: 0

Topological Properties
Globularity: 0.0179869	Sterimol/B1: 3.07628	Sterimol/B2: 3.37432	Sterimol/B3: 3.57066
Sterimol/B4: 4.0944	Sterimol/L: 20.2997

Surface and Volume Properties
Accessible surface: 581.874	Positive charged surface: 421.723	Negative charged surface: 160.151	Volume: 292.125
Hydrophobic surface: 371.915	Hydrophilic surface: 209.959

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02082556
IFLAB-ZINC05250893