MMsINC Database Search


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MMsINC code: MMs01047601

Type: Neutral
Formula: C₂₄H₂₂ClN₃O

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NCc1ncccc1

InChI:

InChI=1/C24H22ClN3O/c25-22-10-3-1-7-19(22)17-28-16-18(21-9-2-4-11-23(21)28)12-13-24(29)27-15-20-8-5-6-14-26-20/h1-11,14,16H,12-13,15,17H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4963 kcal/mol

Physical Properties
Molecular Weight: 403.913 g/mol	logS: -4.82318	SlogP: 5.51977	Reactive groups: 0

Topological Properties
Globularity: 0.0463816	Sterimol/B1: 3.86546	Sterimol/B2: 3.99877	Sterimol/B3: 4.93221
Sterimol/B4: 6.63641	Sterimol/L: 20.4645

Surface and Volume Properties
Accessible surface: 702.296	Positive charged surface: 411.677	Negative charged surface: 286.315	Volume: 392.625
Hydrophobic surface: 618.531	Hydrophilic surface: 83.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.