MMsINC Database Search


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MMsINC code: MMs01191298

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

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

InChI:

InChI=1/C21H23ClN4O/c1-16(2)21(27)26(14-18-6-4-8-23-12-18)15-20-24-9-10-25(20)13-17-5-3-7-19(22)11-17/h3-12,16H,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3416 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -3.17792	SlogP: 4.9638	Reactive groups: 0

Topological Properties
Globularity: 0.260941	Sterimol/B1: 2.03034	Sterimol/B2: 5.24092	Sterimol/B3: 5.51503
Sterimol/B4: 8.2448	Sterimol/L: 15.5619

Surface and Volume Properties
Accessible surface: 608.22	Positive charged surface: 385.799	Negative charged surface: 222.421	Volume: 373
Hydrophobic surface: 508.538	Hydrophilic surface: 99.682

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.