MMsINC Database Search


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MMsINC code: MMs01746311

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(C)c1cc2c3CCN4C(c5c(cccc5)C4=O)c3[nH]c2cc1

InChI:

InChI=1/C19H16N2O2/c1-23-11-6-7-16-15(10-11)12-8-9-21-18(17(12)20-16)13-4-2-3-5-14(13)19(21)22/h2-7,10,18,20H,8-9H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1104 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -3.99239	SlogP: 3.37327	Reactive groups: 0

Topological Properties
Globularity: 0.0583314	Sterimol/B1: 2.5047	Sterimol/B2: 4.30112	Sterimol/B3: 4.7117
Sterimol/B4: 5.67163	Sterimol/L: 15.6856

Surface and Volume Properties
Accessible surface: 518.339	Positive charged surface: 336.668	Negative charged surface: 175.3	Volume: 289
Hydrophobic surface: 450.149	Hydrophilic surface: 68.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.