MMsINC Database Search


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MMsINC code: MMs00464074

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2)CCCCCC

InChI:

InChI=1/C20H25N3O2/c1-2-3-4-7-10-22-13-19(24)23-12-17-15(11-18(23)20(22)25)14-8-5-6-9-16(14)21-17/h5-6,8-9,18,21H,2-4,7,10-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1382 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.34177	SlogP: 3.11007	Reactive groups: 0

Topological Properties
Globularity: 0.0348225	Sterimol/B1: 2.45185	Sterimol/B2: 4.29069	Sterimol/B3: 4.91019
Sterimol/B4: 5.53637	Sterimol/L: 20.7225

Surface and Volume Properties
Accessible surface: 616.391	Positive charged surface: 434.323	Negative charged surface: 177.161	Volume: 337.5
Hydrophobic surface: 489.688	Hydrophilic surface: 126.703

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.