MMsINC Database Search


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MMsINC code: MMs01764665

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1ccccc1C)c1ccc(cc1C)C)C

InChI:

InChI=1/C27H26N2O2/c1-17-10-12-25(20(4)13-17)29(27(31)23-8-6-5-7-19(23)3)16-22-15-21-11-9-18(2)14-24(21)28-26(22)30/h5-15H,16H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.127 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.46535	SlogP: 5.60278	Reactive groups: 0

Topological Properties
Globularity: 0.167568	Sterimol/B1: 2.37587	Sterimol/B2: 4.61729	Sterimol/B3: 5.24076
Sterimol/B4: 9.9342	Sterimol/L: 16.2437

Surface and Volume Properties
Accessible surface: 674.381	Positive charged surface: 416.217	Negative charged surface: 258.164	Volume: 413.375
Hydrophobic surface: 605.394	Hydrophilic surface: 68.987

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.