MMsINC Database Search


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MMsINC code: MMs01176995

Type: Neutral
Formula: C₂₀H₁₉ClFN₃O₂

SMILES:

Clc1cc(F)ccc1CN(Cc1nccn1C)C(=O)COc1ccccc1

InChI:

InChI=1/C20H19ClFN3O2/c1-24-10-9-23-19(24)13-25(12-15-7-8-16(22)11-18(15)21)20(26)14-27-17-5-3-2-4-6-17/h2-11H,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.147 kcal/mol

Physical Properties
Molecular Weight: 387.842 g/mol	logS: -4.39696	SlogP: 4.7124	Reactive groups: 0

Topological Properties
Globularity: 0.0865441	Sterimol/B1: 3.30568	Sterimol/B2: 3.94393	Sterimol/B3: 4.63004
Sterimol/B4: 7.74914	Sterimol/L: 15.5831

Surface and Volume Properties
Accessible surface: 605.835	Positive charged surface: 341.101	Negative charged surface: 264.735	Volume: 351.75
Hydrophobic surface: 532.671	Hydrophilic surface: 73.164

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.