MMsINC Database Search


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MMsINC code: MMs03366224

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O=C(N1CCCc2c1cccc2)CCC(=O)NNC(=O)CCc1ccccc1

InChI:

InChI=1/C22H25N3O3/c26-20(13-12-17-7-2-1-3-8-17)23-24-21(27)14-15-22(28)25-16-6-10-18-9-4-5-11-19(18)25/h1-5,7-9,11H,6,10,12-16H2,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9662 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -3.79881	SlogP: 2.52614	Reactive groups: 0

Topological Properties
Globularity: 0.0181437	Sterimol/B1: 3.54776	Sterimol/B2: 3.77154	Sterimol/B3: 4.02583
Sterimol/B4: 5.89074	Sterimol/L: 23.2109

Surface and Volume Properties
Accessible surface: 692.321	Positive charged surface: 446.369	Negative charged surface: 245.952	Volume: 370.5
Hydrophobic surface: 565.29	Hydrophilic surface: 127.031

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: no related molecules available.