MMsINC Database Search


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MMsINC code: MMs01017422

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O=C1N(N=C(C=C1)c1cc(C)c(cc1)C)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H20N2O3/c1-14-4-7-18(12-15(14)2)19-10-11-20(24)23(22-19)13-16-5-8-17(9-6-16)21(25)26-3/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.978 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.71519	SlogP: 3.65914	Reactive groups: 0

Topological Properties
Globularity: 0.0868381	Sterimol/B1: 2.84614	Sterimol/B2: 3.06554	Sterimol/B3: 4.94234
Sterimol/B4: 7.80199	Sterimol/L: 18.171

Surface and Volume Properties
Accessible surface: 624.014	Positive charged surface: 381.078	Negative charged surface: 242.937	Volume: 339.875
Hydrophobic surface: 533.59	Hydrophilic surface: 90.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.