MMsINC Database Search


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MMsINC code: MMs02805380

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C(O)c1ncc2c(c1)cccc2)CC

InChI:

InChI=1/C21H18N2O3/c1-2-26-21(25)19-18(15-9-5-6-10-16(15)23-19)20(24)17-11-13-7-3-4-8-14(13)12-22-17/h3-12,20,23-24H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4954 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.84822	SlogP: 4.07	Reactive groups: 0

Topological Properties
Globularity: 0.111983	Sterimol/B1: 2.44738	Sterimol/B2: 3.6067	Sterimol/B3: 4.73847
Sterimol/B4: 9.34714	Sterimol/L: 16.4982

Surface and Volume Properties
Accessible surface: 596.69	Positive charged surface: 362.916	Negative charged surface: 220.411	Volume: 330.25
Hydrophobic surface: 486.693	Hydrophilic surface: 109.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.