MMsINC Database Search


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MMsINC code: MMs00871052

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

OC1(c2c(N(C(C)C)C1=O)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N2O2/c1-12(2)21-17-10-6-4-8-14(17)19(23,18(21)22)15-11-20-16-9-5-3-7-13(15)16/h3-12,20,23H,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4797 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.11306	SlogP: 3.4703	Reactive groups: 0

Topological Properties
Globularity: 0.377496	Sterimol/B1: 3.32521	Sterimol/B2: 3.59883	Sterimol/B3: 5.48112
Sterimol/B4: 7.32318	Sterimol/L: 12.6854

Surface and Volume Properties
Accessible surface: 514.739	Positive charged surface: 292.126	Negative charged surface: 219.993	Volume: 297.625
Hydrophobic surface: 380.237	Hydrophilic surface: 134.502

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

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Ions/Tautomers related molecules: no related molecules available.