MMsINC Database Search


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MMsINC code: MMs03730495

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5094 kcal/mol

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

Topological Properties
Globularity: 0.471655	Sterimol/B1: 3.73915	Sterimol/B2: 4.08818	Sterimol/B3: 6.57831
Sterimol/B4: 8.03169	Sterimol/L: 13.2224

Surface and Volume Properties
Accessible surface: 616.134	Positive charged surface: 379.24	Negative charged surface: 233.93	Volume: 367
Hydrophobic surface: 540.206	Hydrophilic surface: 75.928

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.