MMsINC Database Search


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MMsINC code: MMs01191145

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1ccccc1Cn1ccnc1CN(Cc1cccnc1)C(=O)C(C)C

InChI:

InChI=1/C21H23ClN4O/c1-16(2)21(27)26(13-17-6-5-9-23-12-17)15-20-24-10-11-25(20)14-18-7-3-4-8-19(18)22/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)=74.4807 kcal/mol

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

Topological Properties
Globularity: 0.174739	Sterimol/B1: 2.18685	Sterimol/B2: 3.42005	Sterimol/B3: 6.31285
Sterimol/B4: 9.12622	Sterimol/L: 13.7041

Surface and Volume Properties
Accessible surface: 610.246	Positive charged surface: 393.19	Negative charged surface: 217.056	Volume: 373.5
Hydrophobic surface: 512.728	Hydrophilic surface: 97.518

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.