MMsINC Database Search


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MMsINC code: MMs00556106

Type: Neutral
Formula: C₂₆H₂₁NO₃

SMILES:

O=C1c2c(ccc(c2)C(=O)N2CCC(CC2)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C26H21NO3/c28-24-20-8-4-5-9-21(20)25(29)23-16-19(10-11-22(23)24)26(30)27-14-12-18(13-15-27)17-6-2-1-3-7-17/h1-11,16,18H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.521 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -6.18145	SlogP: 4.4818	Reactive groups: 0

Topological Properties
Globularity: 0.0817256	Sterimol/B1: 2.55246	Sterimol/B2: 4.11101	Sterimol/B3: 4.55562
Sterimol/B4: 7.041	Sterimol/L: 19.6955

Surface and Volume Properties
Accessible surface: 657.492	Positive charged surface: 380.125	Negative charged surface: 277.367	Volume: 378.375
Hydrophobic surface: 551.28	Hydrophilic surface: 106.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.