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MMsINC code: MMs00904326

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1C)C)C

InChI:

InChI=1/C20H23N3O2/c1-14-5-7-18(15(2)11-14)23-13-22-17-12-16(6-8-19(17)23)20(24)21-9-4-10-25-3/h5-8,11-13H,4,9-10H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2949 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.64738	SlogP: 3.40864	Reactive groups: 0

Topological Properties
Globularity: 0.0363609	Sterimol/B1: 2.35759	Sterimol/B2: 3.25201	Sterimol/B3: 4.76171
Sterimol/B4: 7.79996	Sterimol/L: 20.287

Surface and Volume Properties
Accessible surface: 639.014	Positive charged surface: 444.647	Negative charged surface: 194.367	Volume: 342
Hydrophobic surface: 559.287	Hydrophilic surface: 79.727

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.