MMsINC Database Search


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MMsINC code: MMs02279202

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1cc(ccc1)\C=N\C(C\N=C\c1cc(O)ccc1)(C)C

InChI:

InChI=1/C18H20N2O2/c1-18(2,20-12-15-6-4-8-17(22)10-15)13-19-11-14-5-3-7-16(21)9-14/h3-12,21-22H,13H2,1-2H3/b19-11+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7976 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.3115	SlogP: 3.4144	Reactive groups: 0

Topological Properties
Globularity: 0.072152	Sterimol/B1: 2.36446	Sterimol/B2: 3.21979	Sterimol/B3: 3.87961
Sterimol/B4: 8.4977	Sterimol/L: 16.9998

Surface and Volume Properties
Accessible surface: 584.179	Positive charged surface: 370.37	Negative charged surface: 213.809	Volume: 302.125
Hydrophobic surface: 425.241	Hydrophilic surface: 158.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.