MMsINC Database Search


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MMsINC code: MMs03229407

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1ccccc1C(=O)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

InChI=1/C23H23N3O2/c1-15-14-16(2)25-22-21(15)17-8-4-6-10-19(17)26(22)13-12-24-23(27)18-9-5-7-11-20(18)28-3/h4-11,14H,12-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2685 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.64511	SlogP: 4.51134	Reactive groups: 0

Topological Properties
Globularity: 0.0894429	Sterimol/B1: 4.40513	Sterimol/B2: 5.59666	Sterimol/B3: 5.75409
Sterimol/B4: 7.01964	Sterimol/L: 17.7551

Surface and Volume Properties
Accessible surface: 678.355	Positive charged surface: 436.278	Negative charged surface: 230.154	Volume: 373.25
Hydrophobic surface: 633.351	Hydrophilic surface: 45.004

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.