MMsINC Database Search


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MMsINC code: MMs00788207

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C23H21N3O2/c1-3-28-20-11-9-17(10-12-20)23(27)24-19-8-4-7-18(14-19)21-15-26-13-5-6-16(2)22(26)25-21/h4-15H,3H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.505 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.37543	SlogP: 5.0887	Reactive groups: 0

Topological Properties
Globularity: 0.014006	Sterimol/B1: 2.50219	Sterimol/B2: 3.73591	Sterimol/B3: 4.56368
Sterimol/B4: 7.9818	Sterimol/L: 21.1616

Surface and Volume Properties
Accessible surface: 686.01	Positive charged surface: 405.728	Negative charged surface: 280.282	Volume: 365.75
Hydrophobic surface: 594.778	Hydrophilic surface: 91.232

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.