MMsINC Database Search


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MMsINC code: MMs00729825

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1c2cc(ccc2nc(-c2ccccc2)c1C)C

InChI:

InChI=1/C27H26N2O2/c1-18-9-14-24-23(17-18)25(19(2)26(29-24)21-7-5-4-6-8-21)27(30)28-16-15-20-10-12-22(31-3)13-11-20/h4-14,17H,15-16H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.095 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.02887	SlogP: 5.49971	Reactive groups: 0

Topological Properties
Globularity: 0.0319241	Sterimol/B1: 2.27507	Sterimol/B2: 3.50901	Sterimol/B3: 3.7618
Sterimol/B4: 11.0008	Sterimol/L: 20.5417

Surface and Volume Properties
Accessible surface: 737.642	Positive charged surface: 452.961	Negative charged surface: 277.637	Volume: 417
Hydrophobic surface: 672.428	Hydrophilic surface: 65.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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.