MMsINC Database Search


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MMsINC code: MMs03154235

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂

SMILES:

Clc1cc(ccc1)CNc1ncc(n1CCOC)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H24ClN3O2/c1-3-27-19-9-7-17(8-10-19)20-15-24-21(25(20)11-12-26-2)23-14-16-5-4-6-18(22)13-16/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2902 kcal/mol

Physical Properties
Molecular Weight: 385.895 g/mol	logS: -5.69891	SlogP: 5.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0362946	Sterimol/B1: 3.86822	Sterimol/B2: 4.40327	Sterimol/B3: 4.56194
Sterimol/B4: 6.84823	Sterimol/L: 20.7735

Surface and Volume Properties
Accessible surface: 694.338	Positive charged surface: 455.694	Negative charged surface: 238.644	Volume: 376.625
Hydrophobic surface: 619.947	Hydrophilic surface: 74.391

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.