MMsINC Database Search


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MMsINC code: MMs02815562

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(c1c2c(cc(OC)c1OC)ccnc2)c1cc2c(cc1OC)ccnc2

InChI:

InChI=1/C21H18N2O4/c1-24-17-8-13-4-6-22-11-15(13)10-18(17)27-20-16-12-23-7-5-14(16)9-19(25-2)21(20)26-3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.498 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.55821	SlogP: 4.6011	Reactive groups: 0

Topological Properties
Globularity: 0.254788	Sterimol/B1: 2.42682	Sterimol/B2: 4.0201	Sterimol/B3: 6.10707
Sterimol/B4: 7.68145	Sterimol/L: 14.0941

Surface and Volume Properties
Accessible surface: 596.869	Positive charged surface: 463.629	Negative charged surface: 117.294	Volume: 339.875
Hydrophobic surface: 541.426	Hydrophilic surface: 55.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.