MMsINC Database Search


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MMsINC code: MMs02376769

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C1N2N(CC(C)=C(C2)C)C(=O)c2c1cc1c(c2)cccc1

InChI:

InChI=1/C18H16N2O2/c1-11-9-19-17(21)15-7-13-5-3-4-6-14(13)8-16(15)18(22)20(19)10-12(11)2/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3955 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.29236	SlogP: 3.0028	Reactive groups: 0

Topological Properties
Globularity: 0.0383721	Sterimol/B1: 2.52424	Sterimol/B2: 2.96869	Sterimol/B3: 4.15968
Sterimol/B4: 5.80254	Sterimol/L: 15.4086

Surface and Volume Properties
Accessible surface: 507.891	Positive charged surface: 303.892	Negative charged surface: 192.566	Volume: 279.625
Hydrophobic surface: 416.465	Hydrophilic surface: 91.426

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.