MMsINC Database Search


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MMsINC code: MMs01205392

Type: Neutral
Formula: C₂₃H₁₉ClN₄O₂

SMILES:

Clc1ccccc1C(=O)N1CCN(CC1)c1nc(nc2c1cccc2)-c1occc1

InChI:

InChI=1/C23H19ClN4O2/c24-18-8-3-1-6-16(18)23(29)28-13-11-27(12-14-28)22-17-7-2-4-9-19(17)25-21(26-22)20-10-5-15-30-20/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.553 kcal/mol

Physical Properties
Molecular Weight: 418.884 g/mol	logS: -7.34381	SlogP: 4.5056	Reactive groups: 0

Topological Properties
Globularity: 0.0944727	Sterimol/B1: 2.53527	Sterimol/B2: 3.52111	Sterimol/B3: 4.99285
Sterimol/B4: 10.9756	Sterimol/L: 15.9734

Surface and Volume Properties
Accessible surface: 676.661	Positive charged surface: 375.111	Negative charged surface: 297.555	Volume: 382.375
Hydrophobic surface: 606.911	Hydrophilic surface: 69.75

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: 0

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Ions/Tautomers related molecules: no related molecules available.