MMsINC Database Search


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MMsINC code: MMs01191344

Type: Neutral
Formula: C₁₉H₁₉ClN₄O

SMILES:

Clc1cc(ccc1)Cn1ccnc1CN(Cc1ccncc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0886 kcal/mol

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

Topological Properties
Globularity: 0.149565	Sterimol/B1: 3.01263	Sterimol/B2: 3.32604	Sterimol/B3: 5.38809
Sterimol/B4: 8.48634	Sterimol/L: 14.5523

Surface and Volume Properties
Accessible surface: 574.164	Positive charged surface: 348.308	Negative charged surface: 225.856	Volume: 337.5
Hydrophobic surface: 487.833	Hydrophilic surface: 86.331

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.