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MMsINC code: MMs00733123

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)CN2CCN(CC2)Cc2ccccc2)ccc1)C

InChI:

InChI=1/C21H25N3O3/c1-27-21(26)18-8-5-9-19(14-18)22-20(25)16-24-12-10-23(11-13-24)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.329 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.68122	SlogP: 2.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0928504	Sterimol/B1: 2.18859	Sterimol/B2: 2.88056	Sterimol/B3: 5.73271
Sterimol/B4: 8.04996	Sterimol/L: 18.4484

Surface and Volume Properties
Accessible surface: 669.128	Positive charged surface: 483.19	Negative charged surface: 185.939	Volume: 364.75
Hydrophobic surface: 584.356	Hydrophilic surface: 84.772

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

MMs00733124
CHEMBRIDGE-ZINC02879733