MMsINC Database Search


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MMsINC code: MMs01611151

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

O=C(N1CCN(CC1)C(=O)CNC(=O)Cc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H25N3O3/c29-23(17-21-11-6-10-19-7-4-5-12-22(19)21)26-18-24(30)27-13-15-28(16-14-27)25(31)20-8-2-1-3-9-20/h1-12H,13-18H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.717 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -5.52026	SlogP: 2.48307	Reactive groups: 0

Topological Properties
Globularity: 0.0722754	Sterimol/B1: 2.4318	Sterimol/B2: 3.86357	Sterimol/B3: 5.81194
Sterimol/B4: 8.38962	Sterimol/L: 19.0153

Surface and Volume Properties
Accessible surface: 715.44	Positive charged surface: 441.874	Negative charged surface: 264.763	Volume: 403.25
Hydrophobic surface: 607.687	Hydrophilic surface: 107.753

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: no related molecules available.