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MMsINC code: MMs00967728

Type: Ionized
Formula: C₂₁H₃₃N₅O₂+2

SMILES:

o1nc(nc1CCC(=O)NCCC[NH+]1CC[NH+](CC1)CC)-c1ccc(cc1)C

InChI:

InChI=1/C21H31N5O2/c1-3-25-13-15-26(16-14-25)12-4-11-22-19(27)9-10-20-23-21(24-28-20)18-7-5-17(2)6-8-18/h5-8H,3-4,9-16H2,1-2H3,(H,22,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7286 kcal/mol

Physical Properties
Molecular Weight: 387.528 g/mol	logS: -4.17199	SlogP: -0.71281	Reactive groups: 0

Topological Properties
Globularity: 0.0365903	Sterimol/B1: 2.3825	Sterimol/B2: 2.58751	Sterimol/B3: 5.06762
Sterimol/B4: 8.65941	Sterimol/L: 22.137

Surface and Volume Properties
Accessible surface: 750.881	Positive charged surface: 565.224	Negative charged surface: 185.656	Volume: 403.875
Hydrophobic surface: 582.415	Hydrophilic surface: 168.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs00967727
CHEMDIV-ZINC04920949