MMsINC Database Search


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MMsINC code: MMs01788465

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)CCCCC

InChI:

InChI=1/C20H25N3O2/c1-3-4-7-11-22-13-17(24)23-12-10-15-14-8-5-6-9-16(14)21-18(15)20(23,2)19(22)25/h5-6,8-9,21H,3-4,7,10-13H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.267 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.15376	SlogP: 3.11167	Reactive groups: 0

Topological Properties
Globularity: 0.126789	Sterimol/B1: 3.36582	Sterimol/B2: 4.12698	Sterimol/B3: 4.90368
Sterimol/B4: 7.67893	Sterimol/L: 15.498

Surface and Volume Properties
Accessible surface: 597.126	Positive charged surface: 413.83	Negative charged surface: 177.928	Volume: 336.625
Hydrophobic surface: 491.339	Hydrophilic surface: 105.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.