MMsINC Database Search


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MMsINC code: MMs00250261

Type: Neutral
Formula: C₂₁H₂₄ClN₅O

SMILES:

Clc1ccc(NC(=O)N2CCN(CC2)c2nc3c(n2CCC)cccc3)cc1

InChI:

InChI=1/C21H24ClN5O/c1-2-11-27-19-6-4-3-5-18(19)24-20(27)25-12-14-26(15-13-25)21(28)23-17-9-7-16(22)8-10-17/h3-10H,2,11-15H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.938 kcal/mol

Physical Properties
Molecular Weight: 397.91 g/mol	logS: -5.37151	SlogP: 4.7202	Reactive groups: 0

Topological Properties
Globularity: 0.0602759	Sterimol/B1: 2.02293	Sterimol/B2: 3.62446	Sterimol/B3: 4.04481
Sterimol/B4: 9.41145	Sterimol/L: 20.7588

Surface and Volume Properties
Accessible surface: 675.553	Positive charged surface: 414.808	Negative charged surface: 260.745	Volume: 378.75
Hydrophobic surface: 589.211	Hydrophilic surface: 86.342

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