MMsINC Database Search


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MMsINC code: MMs01964085

Type: Neutral
Formula: C₂₁H₂₀ClN₅O

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CCn1ccnc1C

InChI:

InChI=1/C21H20ClN5O/c1-14-23-10-12-27(14)11-9-20-25-18-13-17(7-8-19(18)26(20)2)24-21(28)15-3-5-16(22)6-4-15/h3-8,10,12-13H,9,11H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2846 kcal/mol

Physical Properties
Molecular Weight: 393.878 g/mol	logS: -4.55458	SlogP: 4.85219	Reactive groups: 0

Topological Properties
Globularity: 0.0123537	Sterimol/B1: 2.31904	Sterimol/B2: 2.61034	Sterimol/B3: 3.05315
Sterimol/B4: 8.0159	Sterimol/L: 22.5781

Surface and Volume Properties
Accessible surface: 670.637	Positive charged surface: 396.862	Negative charged surface: 273.775	Volume: 370.625
Hydrophobic surface: 575.954	Hydrophilic surface: 94.683

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.