MMsINC Database Search


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MMsINC code: MMs00527853

Type: Neutral
Formula: C₂₄H₂₂ClN₃O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1CCNC(=O)COc1ccccc1)cccc2

InChI:

InChI=1/C24H22ClN3O2/c25-20-11-5-4-8-18(20)16-28-22-13-7-6-12-21(22)27-23(28)14-15-26-24(29)17-30-19-9-2-1-3-10-19/h1-13H,14-17H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.797 kcal/mol

Physical Properties
Molecular Weight: 419.912 g/mol	logS: -6.08492	SlogP: 4.74207	Reactive groups: 0

Topological Properties
Globularity: 0.042925	Sterimol/B1: 3.6564	Sterimol/B2: 3.85906	Sterimol/B3: 5.5634
Sterimol/B4: 6.45444	Sterimol/L: 19.9938

Surface and Volume Properties
Accessible surface: 706.121	Positive charged surface: 394.647	Negative charged surface: 311.474	Volume: 400.375
Hydrophobic surface: 613.692	Hydrophilic surface: 92.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.