MMsINC Database Search


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MMsINC code: MMs03572195

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(C)c1c2c(cccc2)c(cc1)CNc1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C23H23N3O/c1-16-8-10-17(11-9-16)21-15-25-23(26(21)2)24-14-18-12-13-22(27-3)20-7-5-4-6-19(18)20/h4-13,15H,14H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2276 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -6.84657	SlogP: 5.79502	Reactive groups: 0

Topological Properties
Globularity: 0.064031	Sterimol/B1: 2.75895	Sterimol/B2: 4.53184	Sterimol/B3: 5.25412
Sterimol/B4: 5.26538	Sterimol/L: 20.3142

Surface and Volume Properties
Accessible surface: 649.04	Positive charged surface: 441.595	Negative charged surface: 199.197	Volume: 364.375
Hydrophobic surface: 607.6	Hydrophilic surface: 41.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.