MMsINC Database Search


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MMsINC code: MMs01184686

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1ccccc1Cn1ccnc1CN(Cc1ccncc1)C(=O)C(C)C

InChI:

InChI=1/C21H23ClN4O/c1-16(2)21(27)26(13-17-7-9-23-10-8-17)15-20-24-11-12-25(20)14-18-5-3-4-6-19(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)=74.7379 kcal/mol

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

Topological Properties
Globularity: 0.169358	Sterimol/B1: 2.17348	Sterimol/B2: 3.37824	Sterimol/B3: 6.35462
Sterimol/B4: 8.64122	Sterimol/L: 13.7594

Surface and Volume Properties
Accessible surface: 611.697	Positive charged surface: 397.963	Negative charged surface: 213.733	Volume: 372.5
Hydrophobic surface: 512.796	Hydrophilic surface: 98.901

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.