MMsINC Database Search


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MMsINC code: MMs02618415

Type: Neutral
Formula: C₂₆H₂₁NO₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C26H21NO3/c1-17-7-11-19(12-8-17)24-15-22(21-5-3-4-6-23(21)27-24)26(29)30-16-25(28)20-13-9-18(2)10-14-20/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.654 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -7.79742	SlogP: 5.55834	Reactive groups: 0

Topological Properties
Globularity: 0.0040407	Sterimol/B1: 2.227	Sterimol/B2: 2.30822	Sterimol/B3: 2.51275
Sterimol/B4: 12.4143	Sterimol/L: 19.3469

Surface and Volume Properties
Accessible surface: 707.608	Positive charged surface: 383.29	Negative charged surface: 313.697	Volume: 390.5
Hydrophobic surface: 624.005	Hydrophilic surface: 83.603

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.