MMsINC Database Search


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MMsINC code: MMs02970776

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3NCCOC)-c2ccccc2)cc1

InChI:

InChI=1/C21H19ClN4O/c1-27-12-11-23-20-19-18(15-5-3-2-4-6-15)13-26(21(19)25-14-24-20)17-9-7-16(22)8-10-17/h2-10,13-14H,11-12H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6937 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -6.9436	SlogP: 4.7992	Reactive groups: 0

Topological Properties
Globularity: 0.0525867	Sterimol/B1: 2.52501	Sterimol/B2: 4.23241	Sterimol/B3: 5.43824
Sterimol/B4: 6.19502	Sterimol/L: 18.593

Surface and Volume Properties
Accessible surface: 623.92	Positive charged surface: 389.126	Negative charged surface: 230.039	Volume: 357.375
Hydrophobic surface: 547.928	Hydrophilic surface: 75.992

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.