MMsINC Database Search


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MMsINC code: MMs01956532

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1ccc(cc1)-c1c2n(nc1C)C(NC(C)c1ccccc1)=CC(=N2)C

InChI:

InChI=1/C22H21ClN4/c1-14-13-20(25-15(2)17-7-5-4-6-8-17)27-22(24-14)21(16(3)26-27)18-9-11-19(23)12-10-18/h4-13,15,25H,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.181 kcal/mol

Physical Properties
Molecular Weight: 376.891 g/mol	logS: -6.60147	SlogP: 5.86262	Reactive groups: 0

Topological Properties
Globularity: 0.0582329	Sterimol/B1: 2.00591	Sterimol/B2: 3.03368	Sterimol/B3: 4.42214
Sterimol/B4: 9.19711	Sterimol/L: 19.3786

Surface and Volume Properties
Accessible surface: 668.022	Positive charged surface: 359.158	Negative charged surface: 308.863	Volume: 368.5
Hydrophobic surface: 616.45	Hydrophilic surface: 51.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.