MMsINC Database Search


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MMsINC code: MMs01207510

Type: Neutral
Formula: C₂₃H₂₇ClN₄O₂

SMILES:

Clc1cc2nc(nc(N(CCC(=O)NCCOC)CCC)c2cc1)-c1ccccc1

InChI:

InChI=1/C23H27ClN4O2/c1-3-13-28(14-11-21(29)25-12-15-30-2)23-19-10-9-18(24)16-20(19)26-22(27-23)17-7-5-4-6-8-17/h4-10,16H,3,11-15H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9056 kcal/mol

Physical Properties
Molecular Weight: 426.948 g/mol	logS: -6.51915	SlogP: 4.3193	Reactive groups: 0

Topological Properties
Globularity: 0.155796	Sterimol/B1: 2.05726	Sterimol/B2: 6.43111	Sterimol/B3: 7.61475
Sterimol/B4: 8.74049	Sterimol/L: 19.255

Surface and Volume Properties
Accessible surface: 756.258	Positive charged surface: 485.609	Negative charged surface: 263.902	Volume: 416.25
Hydrophobic surface: 652.26	Hydrophilic surface: 103.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.