MMsINC Database Search


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MMsINC code: MMs01191239

Type: Neutral
Formula: C₁₉H₁₉ClN₄O

SMILES:

Clc1cc(ccc1)Cn1ccnc1CN(Cc1cccnc1)C(=O)C

InChI:

InChI=1/C19H19ClN4O/c1-15(25)24(13-17-5-3-7-21-11-17)14-19-22-8-9-23(19)12-16-4-2-6-18(20)10-16/h2-11H,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5511 kcal/mol

Physical Properties
Molecular Weight: 354.841 g/mol	logS: -2.77438	SlogP: 4.3277	Reactive groups: 0

Topological Properties
Globularity: 0.151163	Sterimol/B1: 2.94882	Sterimol/B2: 3.16141	Sterimol/B3: 5.35659
Sterimol/B4: 8.50342	Sterimol/L: 13.9348

Surface and Volume Properties
Accessible surface: 573.881	Positive charged surface: 342.716	Negative charged surface: 231.166	Volume: 337.5
Hydrophobic surface: 486.771	Hydrophilic surface: 87.11

Pharmacophoric Properties
Hydrogen bond donors: 0	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.