MMsINC Database Search


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MMsINC code: MMs01134893

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(c1NCc1ccccc1)C(=CC=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.967 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.29344	SlogP: 5.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0631237	Sterimol/B1: 2.53389	Sterimol/B2: 4.12459	Sterimol/B3: 4.79636
Sterimol/B4: 9.6007	Sterimol/L: 15.1468

Surface and Volume Properties
Accessible surface: 620.333	Positive charged surface: 425.923	Negative charged surface: 194.411	Volume: 369.875
Hydrophobic surface: 591.956	Hydrophilic surface: 28.377

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.