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MMsINC code: MMs03033270

Type: Ionized
Formula: C₁₉H₂₇N₄O₂+

SMILES:

O=C(N)c1c(C)c([nH]c1NC(=O)C[NH+](CC)CC)Cc1ccccc1

InChI:

InChI=1/C19H26N4O2/c1-4-23(5-2)12-16(24)22-19-17(18(20)25)13(3)15(21-19)11-14-9-7-6-8-10-14/h6-10,21H,4-5,11-12H2,1-3H3,(H2,20,25)(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5209 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.23781	SlogP: 0.87599	Reactive groups: 0

Topological Properties
Globularity: 0.116965	Sterimol/B1: 2.15816	Sterimol/B2: 4.5012	Sterimol/B3: 6.73029
Sterimol/B4: 7.61201	Sterimol/L: 15.8462

Surface and Volume Properties
Accessible surface: 643.467	Positive charged surface: 430.285	Negative charged surface: 213.182	Volume: 353.625
Hydrophobic surface: 457.879	Hydrophilic surface: 185.588

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs03033269
PUBCHEM-ZINC03647682