MMsINC Database Search


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MMsINC code: MMs01163675

Type: Neutral
Formula: C₂₃H₂₄ClN₅O

SMILES:

Clc1ccc(NC(=O)N2Cc3c(nc(nc3N(CC)C)-c3ccccc3)CC2)cc1

InChI:

InChI=1/C23H24ClN5O/c1-3-28(2)22-19-15-29(23(30)25-18-11-9-17(24)10-12-18)14-13-20(19)26-21(27-22)16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.333 kcal/mol

Physical Properties
Molecular Weight: 421.932 g/mol	logS: -6.31558	SlogP: 5.10967	Reactive groups: 0

Topological Properties
Globularity: 0.102795	Sterimol/B1: 2.1093	Sterimol/B2: 3.12111	Sterimol/B3: 5.7996
Sterimol/B4: 9.50827	Sterimol/L: 20.191

Surface and Volume Properties
Accessible surface: 709.354	Positive charged surface: 425.136	Negative charged surface: 278.814	Volume: 401.625
Hydrophobic surface: 631.589	Hydrophilic surface: 77.765

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.