MMsINC Database Search


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MMsINC code: MMs01851067

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1cncnc1-c1ccc(OCc2ccccc2)cc1O

InChI:

InChI=1/C25H22N2O4/c1-29-23-11-8-18(12-24(23)30-2)21-14-26-16-27-25(21)20-10-9-19(13-22(20)28)31-15-17-6-4-3-5-7-17/h3-14,16,28H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.335 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.66639	SlogP: 5.3788	Reactive groups: 0

Topological Properties
Globularity: 0.11245	Sterimol/B1: 2.42362	Sterimol/B2: 2.55615	Sterimol/B3: 6.3115
Sterimol/B4: 10.8603	Sterimol/L: 17.2262

Surface and Volume Properties
Accessible surface: 702.468	Positive charged surface: 493.377	Negative charged surface: 202.838	Volume: 397.25
Hydrophobic surface: 578.428	Hydrophilic surface: 124.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.