MMsINC Database Search


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MMsINC code: MMs01082757

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(C(=O)c1cc(N)ccc1)c1cc(cc(OC(=O)c2cc(N)ccc2)c1)C

InChI:

InChI=1/C21H18N2O4/c1-13-8-18(26-20(24)14-4-2-6-16(22)10-14)12-19(9-13)27-21(25)15-5-3-7-17(23)11-15/h2-12H,22-23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.187 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.52868	SlogP: 3.59782	Reactive groups: 0

Topological Properties
Globularity: 0.0591948	Sterimol/B1: 1.969	Sterimol/B2: 3.90295	Sterimol/B3: 4.38245
Sterimol/B4: 8.52562	Sterimol/L: 19.8372

Surface and Volume Properties
Accessible surface: 654.821	Positive charged surface: 393.451	Negative charged surface: 261.37	Volume: 341.25
Hydrophobic surface: 471.289	Hydrophilic surface: 183.532

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