MMsINC Database Search


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MMsINC code: MMs01058482

Type: Neutral
Formula: C₂₃H₂₃ClN₄O₂

SMILES:

Clc1cc(N(C(=O)CN2N=Cc3c(n(c4c3cccc4)CCC)C2=O)CC)ccc1

InChI:

InChI=1/C23H23ClN4O2/c1-3-12-27-20-11-6-5-10-18(20)19-14-25-28(23(30)22(19)27)15-21(29)26(4-2)17-9-7-8-16(24)13-17/h5-11,13-14H,3-4,12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.973 kcal/mol

Physical Properties
Molecular Weight: 422.916 g/mol	logS: -5.60441	SlogP: 4.8139	Reactive groups: 0

Topological Properties
Globularity: 0.130289	Sterimol/B1: 2.14942	Sterimol/B2: 4.77417	Sterimol/B3: 5.18664
Sterimol/B4: 9.34219	Sterimol/L: 17.4048

Surface and Volume Properties
Accessible surface: 692.925	Positive charged surface: 393.059	Negative charged surface: 294.834	Volume: 400.5
Hydrophobic surface: 562.663	Hydrophilic surface: 130.262

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.