MMsINC Database Search


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MMsINC code: MMs01076759

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O(c1c2c(ccc1)cccc2)c1ccc(NCC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C25H21NO3/c1-28-21-13-9-19(10-14-21)24(27)17-26-20-11-15-22(16-12-20)29-25-8-4-6-18-5-2-3-7-23(18)25/h2-16,26H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.155 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -6.99156	SlogP: 5.9355	Reactive groups: 0

Topological Properties
Globularity: 0.0345217	Sterimol/B1: 2.01217	Sterimol/B2: 3.35545	Sterimol/B3: 4.92446
Sterimol/B4: 8.14491	Sterimol/L: 21.5255

Surface and Volume Properties
Accessible surface: 690.635	Positive charged surface: 408.857	Negative charged surface: 271.04	Volume: 376.125
Hydrophobic surface: 629.078	Hydrophilic surface: 61.557

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

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Ions/Tautomers related molecules: no related molecules available.