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MMsINC code: MMs02826379

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

OCC(NC(=O)C1CCN(CC1)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H25N3O2/c1-13(12-22)20-18(23)14-6-8-21(9-7-14)11-15-10-19-17-5-3-2-4-16(15)17/h2-5,10,13-14,19,22H,6-9,11-12H2,1H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9444 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.15233	SlogP: 2.1433	Reactive groups: 0

Topological Properties
Globularity: 0.126646	Sterimol/B1: 2.46825	Sterimol/B2: 3.54781	Sterimol/B3: 5.3798
Sterimol/B4: 6.73777	Sterimol/L: 16.2918

Surface and Volume Properties
Accessible surface: 585.392	Positive charged surface: 426.647	Negative charged surface: 155.267	Volume: 321.5
Hydrophobic surface: 440.394	Hydrophilic surface: 144.998

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02826380
PUBCHEM-ZINC01852408