MMsINC Database Search


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MMsINC code: MMs02582419

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(CN(C)C)C2=O)cc1

InChI:

InChI=1/C20H22N2O2/c1-14-18(12-22(2)3)20(23)17-11-16(9-10-19(17)21-14)24-13-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1202 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.93958	SlogP: 3.9758	Reactive groups: 1

Topological Properties
Globularity: 0.038658	Sterimol/B1: 2.74879	Sterimol/B2: 3.56731	Sterimol/B3: 3.69916
Sterimol/B4: 6.69087	Sterimol/L: 18.4793

Surface and Volume Properties
Accessible surface: 597.157	Positive charged surface: 406.65	Negative charged surface: 190.507	Volume: 327
Hydrophobic surface: 542.955	Hydrophilic surface: 54.202

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02582420
OTAVA-ZINC03970568