MMsINC Database Search


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MMsINC code: MMs03730504

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(CC)c1ccccc1C(Nc1ncccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H23N3O/c1-3-27-20-13-7-5-11-18(20)23(26-21-14-8-9-15-24-21)22-16(2)25-19-12-6-4-10-17(19)22/h4-15,23,25H,3H2,1-2H3,(H,24,26)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2095 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -4.75114	SlogP: 5.56702	Reactive groups: 0

Topological Properties
Globularity: 0.438526	Sterimol/B1: 2.35939	Sterimol/B2: 5.39594	Sterimol/B3: 7.28895
Sterimol/B4: 7.61385	Sterimol/L: 13.6375

Surface and Volume Properties
Accessible surface: 606.98	Positive charged surface: 382.897	Negative charged surface: 222.549	Volume: 363.875
Hydrophobic surface: 532.504	Hydrophilic surface: 74.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.