MMsINC Database Search


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MMsINC code: MMs00779158

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C)c1cc(N\C=C\C(=O)c2cc3c(cc2)cccc3)ccc1OC

InChI:

InChI=1/C21H19NO3/c1-24-20-10-9-18(14-21(20)25-2)22-12-11-19(23)17-8-7-15-5-3-4-6-16(15)13-17/h3-14,22H,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.328 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.5318	SlogP: 4.6655	Reactive groups: 1

Topological Properties
Globularity: 0.00254083	Sterimol/B1: 1.969	Sterimol/B2: 2.37334	Sterimol/B3: 2.38155
Sterimol/B4: 7.58894	Sterimol/L: 20.245

Surface and Volume Properties
Accessible surface: 623.052	Positive charged surface: 380.795	Negative charged surface: 230.317	Volume: 331.5
Hydrophobic surface: 552.893	Hydrophilic surface: 70.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00779159
CHEMBRIDGE-ZINC04706676