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MMsINC code: MMs01162964

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NCCCCC)c1ncc(nc1)C

InChI:

InChI=1/C21H28N4O2/c1-3-4-8-12-22-20(26)11-13-25(16-18-9-6-5-7-10-18)21(27)19-15-23-17(2)14-24-19/h5-7,9-10,14-15H,3-4,8,11-13,16H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.83 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -2.75686	SlogP: 3.39032	Reactive groups: 0

Topological Properties
Globularity: 0.0530752	Sterimol/B1: 3.20196	Sterimol/B2: 4.1606	Sterimol/B3: 4.30111
Sterimol/B4: 9.06958	Sterimol/L: 19.8949

Surface and Volume Properties
Accessible surface: 694.43	Positive charged surface: 495.29	Negative charged surface: 199.139	Volume: 380
Hydrophobic surface: 580.434	Hydrophilic surface: 113.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.