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MMsINC code: MMs01668173

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(N1CCN(CC1)CC(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H25N3O2/c1-17(25)24-14-12-23(13-15-24)16-20(26)22-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21H,12-16H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.258 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.41958	SlogP: 2.1518	Reactive groups: 0

Topological Properties
Globularity: 0.0794079	Sterimol/B1: 3.85043	Sterimol/B2: 4.26828	Sterimol/B3: 5.01901
Sterimol/B4: 6.00545	Sterimol/L: 17.6467

Surface and Volume Properties
Accessible surface: 639.608	Positive charged surface: 419.927	Negative charged surface: 219.681	Volume: 356.125
Hydrophobic surface: 573.547	Hydrophilic surface: 66.061

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

MMs01668174
ENAMINE-ZINC06537349