MMsINC Database Search


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MMsINC code: MMs01070187

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccc(cc2)CC)ccc1

InChI:

InChI=1/C23H21ClN4O/c1-4-16-8-10-19(11-9-16)28-22-21(15(3)27-28)20(12-14(2)25-22)23(29)26-18-7-5-6-17(24)13-18/h5-13H,4H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.74 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.68459	SlogP: 5.50541	Reactive groups: 0

Topological Properties
Globularity: 0.0353471	Sterimol/B1: 3.83645	Sterimol/B2: 4.07741	Sterimol/B3: 4.2719
Sterimol/B4: 6.94364	Sterimol/L: 20.8286

Surface and Volume Properties
Accessible surface: 693.414	Positive charged surface: 383.372	Negative charged surface: 303.779	Volume: 385.125
Hydrophobic surface: 634.006	Hydrophilic surface: 59.408

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.