MMsINC Database Search


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MMsINC code: MMs00713902

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCCOC)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4734 kcal/mol

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

Topological Properties
Globularity: 0.0547111	Sterimol/B1: 2.58276	Sterimol/B2: 4.57556	Sterimol/B3: 5.39876
Sterimol/B4: 6.1995	Sterimol/L: 17.3736

Surface and Volume Properties
Accessible surface: 626.109	Positive charged surface: 393.323	Negative charged surface: 227.392	Volume: 359.625
Hydrophobic surface: 548.415	Hydrophilic surface: 77.694

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.