MMsINC Database Search


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MMsINC code: MMs01179262

Type: Neutral
Formula: C₂₇H₂₁NO₃

SMILES:

o1c2c(cc1C(=O)N(Cc1ccccc1-c1ccccc1)Cc1occc1)cccc2

InChI:

InChI=1/C27H21NO3/c29-27(26-17-21-11-5-7-15-25(21)31-26)28(19-23-13-8-16-30-23)18-22-12-4-6-14-24(22)20-9-2-1-3-10-20/h1-17H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.896 kcal/mol

Physical Properties
Molecular Weight: 407.469 g/mol	logS: -8.73702	SlogP: 7.0682	Reactive groups: 0

Topological Properties
Globularity: 0.374968	Sterimol/B1: 2.51561	Sterimol/B2: 2.98243	Sterimol/B3: 8.27192
Sterimol/B4: 9.95131	Sterimol/L: 14.895

Surface and Volume Properties
Accessible surface: 662.679	Positive charged surface: 351	Negative charged surface: 304.457	Volume: 399.5
Hydrophobic surface: 624.885	Hydrophilic surface: 37.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.