MMsINC Database Search


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MMsINC code: MMs01766114

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)CNc1ccc(cc1)C)C

InChI:

InChI=1/C22H25N3O2/c1-15-7-9-16(10-8-15)23-13-17(26)14-25-20-6-4-3-5-18(20)19-11-12-24(2)22(27)21(19)25/h3-10,17,23,26H,11-14H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2069 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.8079	SlogP: 3.31719	Reactive groups: 0

Topological Properties
Globularity: 0.0476671	Sterimol/B1: 3.3261	Sterimol/B2: 4.25224	Sterimol/B3: 5.86402
Sterimol/B4: 6.96503	Sterimol/L: 17.8326

Surface and Volume Properties
Accessible surface: 646.937	Positive charged surface: 442.782	Negative charged surface: 198.874	Volume: 366
Hydrophobic surface: 575.038	Hydrophilic surface: 71.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.