MMsINC Database Search


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MMsINC code: MMs01191143

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1ccccc1Cn1ccnc1CN(C(=O)c1occc1)Cc1cccnc1

InChI:

InChI=1/C22H19ClN4O2/c23-19-7-2-1-6-18(19)15-26-11-10-25-21(26)16-27(14-17-5-3-9-24-13-17)22(28)20-8-4-12-29-20/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.246 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -4.28649	SlogP: 5.2146	Reactive groups: 0

Topological Properties
Globularity: 0.267497	Sterimol/B1: 2.64955	Sterimol/B2: 5.35377	Sterimol/B3: 6.78766
Sterimol/B4: 7.73044	Sterimol/L: 13.5733

Surface and Volume Properties
Accessible surface: 610.565	Positive charged surface: 361.739	Negative charged surface: 248.825	Volume: 375.25
Hydrophobic surface: 546.893	Hydrophilic surface: 63.672

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.