MMsINC Database Search


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MMsINC code: MMs00250281

Type: Neutral
Formula: C₂₁H₂₄ClN₅O

SMILES:

Clc1ccc(NC(=O)N2CCN(CC2)c2nc3c(n2C(C)C)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.095 kcal/mol

Physical Properties
Molecular Weight: 397.91 g/mol	logS: -5.49695	SlogP: 4.7202	Reactive groups: 0

Topological Properties
Globularity: 0.0642864	Sterimol/B1: 2.41353	Sterimol/B2: 2.5583	Sterimol/B3: 5.07007
Sterimol/B4: 7.82136	Sterimol/L: 20.8124

Surface and Volume Properties
Accessible surface: 666.617	Positive charged surface: 398.993	Negative charged surface: 267.624	Volume: 375.5
Hydrophobic surface: 563.68	Hydrophilic surface: 102.937

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.