MMsINC Database Search


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MMsINC code: MMs01240635

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1cc(OC)ccc1NC(c1c2c([nH]c1C)cccc2)c1ncccc1

InChI:

InChI=1/C23H23N3O2/c1-15-22(17-8-4-5-9-18(17)25-15)23(20-10-6-7-13-24-20)26-19-12-11-16(27-2)14-21(19)28-3/h4-14,23,25-26H,1-3H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.512 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.31597	SlogP: 5.18552	Reactive groups: 0

Topological Properties
Globularity: 0.298855	Sterimol/B1: 3.88301	Sterimol/B2: 4.81642	Sterimol/B3: 6.28548
Sterimol/B4: 7.77698	Sterimol/L: 16.1499

Surface and Volume Properties
Accessible surface: 652.074	Positive charged surface: 451.061	Negative charged surface: 195.73	Volume: 370.5
Hydrophobic surface: 609.905	Hydrophilic surface: 42.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.