MMsINC Database Search


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MMsINC code: MMs03212473

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1cc2C3=C4C(C=CC3N(c2cc1)C)=CN(C=C4)C

InChI:

InChI=1/C18H18N2O/c1-19-9-8-14-12(11-19)4-6-17-18(14)15-10-13(21-3)5-7-16(15)20(17)2/h4-11,17H,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.458 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.26619	SlogP: 3.18	Reactive groups: 0

Topological Properties
Globularity: 0.0536321	Sterimol/B1: 2.44397	Sterimol/B2: 3.41075	Sterimol/B3: 4.22946
Sterimol/B4: 7.23371	Sterimol/L: 14.5498

Surface and Volume Properties
Accessible surface: 512.275	Positive charged surface: 374.128	Negative charged surface: 129.948	Volume: 283.5
Hydrophobic surface: 487.269	Hydrophilic surface: 25.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.