MMsINC Database Search


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MMsINC code: MMs00874244

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1)CC)-c1ccc(cc1)C)C

InChI:

InChI=1/C23H23N3O2/c1-5-16-8-12-18(13-9-16)26-14-19-20(22(27)25(4)23(28)24(19)3)21(26)17-10-6-15(2)7-11-17/h6-14H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.301 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.74525	SlogP: 4.65689	Reactive groups: 0

Topological Properties
Globularity: 0.0546833	Sterimol/B1: 2.49963	Sterimol/B2: 3.43065	Sterimol/B3: 4.00347
Sterimol/B4: 10.015	Sterimol/L: 16.7486

Surface and Volume Properties
Accessible surface: 646.742	Positive charged surface: 442.298	Negative charged surface: 204.444	Volume: 369.375
Hydrophobic surface: 550.133	Hydrophilic surface: 96.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.