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MMsINC code: MMs01697001

Type: Neutral
Formula: C₂₃H₂₈ClN₅

SMILES:

Clc1cc(-n2nc(CN3CCN(CC3)CC)c(-c3ccccc3)c2N)ccc1C

InChI:

InChI=1/C23H28ClN5/c1-3-27-11-13-28(14-12-27)16-21-22(18-7-5-4-6-8-18)23(25)29(26-21)19-10-9-17(2)20(24)15-19/h4-10,15H,3,11-14,16,25H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.733 kcal/mol

Physical Properties
Molecular Weight: 409.965 g/mol	logS: -5.29038	SlogP: 4.48722	Reactive groups: 0

Topological Properties
Globularity: 0.0948077	Sterimol/B1: 1.969	Sterimol/B2: 3.78761	Sterimol/B3: 5.01098
Sterimol/B4: 11.938	Sterimol/L: 16.7874

Surface and Volume Properties
Accessible surface: 697.291	Positive charged surface: 452.07	Negative charged surface: 245.221	Volume: 405
Hydrophobic surface: 627.176	Hydrophilic surface: 70.115

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

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Ions/Tautomers related molecules

MMs01697003
ENAMINE-ZINC06787081