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MMsINC code: MMs01260318

Type: Ionized
Formula: C₂₀H₃₁N₄O₂+

SMILES:

O=C(NC(=O)NC1CCCCC1)CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H30N4O2/c25-19(22-20(26)21-18-9-5-2-6-10-18)16-24-13-11-23(12-14-24)15-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2,(H2,21,22,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5843 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -3.15091	SlogP: 0.812	Reactive groups: 0

Topological Properties
Globularity: 0.0413888	Sterimol/B1: 2.42329	Sterimol/B2: 3.46652	Sterimol/B3: 4.1291
Sterimol/B4: 7.74531	Sterimol/L: 20.7922

Surface and Volume Properties
Accessible surface: 683.231	Positive charged surface: 521.536	Negative charged surface: 161.695	Volume: 370.75
Hydrophobic surface: 565.569	Hydrophilic surface: 117.662

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01260317
ENAMINE-ZINC02628140