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MMsINC code: MMs01036916

Type: Ionized
Formula: C₂₃H₃₂ClN₅O+2

SMILES:

Clc1cc2c3N=CN(CCC[NH+]4CC[NH+](CC4)C4CCCCC4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C23H30ClN5O/c24-17-7-8-20-19(15-17)21-22(26-20)23(30)29(16-25-21)10-4-9-27-11-13-28(14-12-27)18-5-2-1-3-6-18/h7-8,15-16,18,26H,1-6,9-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3315 kcal/mol

Physical Properties
Molecular Weight: 429.996 g/mol	logS: -4.7276	SlogP: 1.4431	Reactive groups: 0

Topological Properties
Globularity: 0.0541714	Sterimol/B1: 2.45094	Sterimol/B2: 3.49821	Sterimol/B3: 4.51677
Sterimol/B4: 6.9	Sterimol/L: 21.9731

Surface and Volume Properties
Accessible surface: 727.797	Positive charged surface: 514.205	Negative charged surface: 208.066	Volume: 421.625
Hydrophobic surface: 589.771	Hydrophilic surface: 138.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01036915
CHEMDIV-ZINC06809361