MMsINC Database Search


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MMsINC code: MMs00576357

Type: Neutral
Formula: C₂₁H₂₁ClN₄O₂

SMILES:

Clc1ccc(NC(=O)c2ccccc2NC(=O)c2n(nc(c2)CCC)C)cc1

InChI:

InChI=1/C21H21ClN4O2/c1-3-6-16-13-19(26(2)25-16)21(28)24-18-8-5-4-7-17(18)20(27)23-15-11-9-14(22)10-12-15/h4-5,7-13H,3,6H2,1-2H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3522 kcal/mol

Physical Properties
Molecular Weight: 396.878 g/mol	logS: -5.5725	SlogP: 4.88977	Reactive groups: 0

Topological Properties
Globularity: 0.0433112	Sterimol/B1: 2.85022	Sterimol/B2: 3.86981	Sterimol/B3: 5.67762
Sterimol/B4: 9.76795	Sterimol/L: 15.2503

Surface and Volume Properties
Accessible surface: 694.564	Positive charged surface: 412.33	Negative charged surface: 282.234	Volume: 373
Hydrophobic surface: 600.995	Hydrophilic surface: 93.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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.