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MMsINC code: MMs01164820

Type: Neutral
Formula: C₂₁H₂₅ClN₄O₂

SMILES:

Clc1ccc(OCC(=O)N2Cc3c(nc(nc3N3CCCCC3)C)CC2)cc1

InChI:

InChI=1/C21H25ClN4O2/c1-15-23-19-9-12-26(20(27)14-28-17-7-5-16(22)6-8-17)13-18(19)21(24-15)25-10-3-2-4-11-25/h5-8H,2-4,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3561 kcal/mol

Physical Properties
Molecular Weight: 400.91 g/mol	logS: -4.22879	SlogP: 3.65879	Reactive groups: 0

Topological Properties
Globularity: 0.0530483	Sterimol/B1: 2.43347	Sterimol/B2: 2.57302	Sterimol/B3: 4.89074
Sterimol/B4: 9.19203	Sterimol/L: 19.5233

Surface and Volume Properties
Accessible surface: 683.805	Positive charged surface: 445.981	Negative charged surface: 237.824	Volume: 377
Hydrophobic surface: 607.315	Hydrophilic surface: 76.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.