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MMsINC code: MMs00402919

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(NC1CCN(CC1)CC(=O)Nc1c2c(ccc1)cccc2)C1CC1

InChI:

InChI=1/C21H25N3O2/c25-20(23-19-7-3-5-15-4-1-2-6-18(15)19)14-24-12-10-17(11-13-24)22-21(26)16-8-9-16/h1-7,16-17H,8-14H2,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6942 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.39655	SlogP: 2.7689	Reactive groups: 0

Topological Properties
Globularity: 0.0555321	Sterimol/B1: 2.21099	Sterimol/B2: 4.38993	Sterimol/B3: 4.57721
Sterimol/B4: 5.36188	Sterimol/L: 20.232

Surface and Volume Properties
Accessible surface: 648.63	Positive charged surface: 431.103	Negative charged surface: 207.169	Volume: 352.375
Hydrophobic surface: 537.876	Hydrophilic surface: 110.754

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00402920
ASINEX-ZINC04909179