MMsINC Database Search


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MMsINC code: MMs01040474

Type: Neutral
Formula: C₂₆H₂₃NO₃

SMILES:

O(C(=O)c1cc(n2c1C=CC=C2)C(=O)c1ccc(cc1C)C)Cc1cc(ccc1)C

InChI:

InChI=1/C26H23NO3/c1-17-7-6-8-20(14-17)16-30-26(29)22-15-24(27-12-5-4-9-23(22)27)25(28)21-11-10-18(2)13-19(21)3/h4-15H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9588 kcal/mol

Physical Properties
Molecular Weight: 397.474 g/mol	logS: -6.57294	SlogP: 5.76526	Reactive groups: 0

Topological Properties
Globularity: 0.132583	Sterimol/B1: 2.33419	Sterimol/B2: 6.2016	Sterimol/B3: 6.72503
Sterimol/B4: 8.1025	Sterimol/L: 16.0337

Surface and Volume Properties
Accessible surface: 705.926	Positive charged surface: 394.885	Negative charged surface: 311.041	Volume: 398.125
Hydrophobic surface: 640.789	Hydrophilic surface: 65.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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.