MMsINC Database Search


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MMsINC code: MMs02243133

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC1(c2c(NC1=O)cccc2)CCNC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C19H18N2O3/c22-17(11-10-14-6-2-1-3-7-14)20-13-12-19(24)15-8-4-5-9-16(15)21-18(19)23/h1-11,24H,12-13H2,(H,20,22)(H,21,23)/b11-10+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7254 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.15489	SlogP: 2.3575	Reactive groups: 0

Topological Properties
Globularity: 0.0309044	Sterimol/B1: 3.14908	Sterimol/B2: 3.24933	Sterimol/B3: 3.95645
Sterimol/B4: 5.6403	Sterimol/L: 19.2568

Surface and Volume Properties
Accessible surface: 595.169	Positive charged surface: 334.234	Negative charged surface: 260.935	Volume: 309.5
Hydrophobic surface: 440.886	Hydrophilic surface: 154.283

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.