MMsINC Database Search


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MMsINC code: MMs01206995

Type: Neutral
Formula: C₂₁H₂₅ClN₄O₂

SMILES:

Clc1cc2nc(nc(N(CCC(=O)NCc3occc3)CCC)c2cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5661 kcal/mol

Physical Properties
Molecular Weight: 400.91 g/mol	logS: -5.40438	SlogP: 4.62787	Reactive groups: 0

Topological Properties
Globularity: 0.145521	Sterimol/B1: 2.31115	Sterimol/B2: 2.40595	Sterimol/B3: 8.08213
Sterimol/B4: 9.65169	Sterimol/L: 18.0839

Surface and Volume Properties
Accessible surface: 712.505	Positive charged surface: 418.845	Negative charged surface: 291.627	Volume: 386.375
Hydrophobic surface: 574.888	Hydrophilic surface: 137.617

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: no related molecules available.