MMsINC Database Search


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MMsINC code: MMs00939483

Type: Neutral
Formula: C₂₇H₂₃NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C27H23NO2/c1-2-6-20-9-18-26(28-19-20)23-10-12-24(13-11-23)27(29)30-25-16-14-22(15-17-25)21-7-4-3-5-8-21/h3-5,7-19H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.664 kcal/mol

Physical Properties
Molecular Weight: 393.486 g/mol	logS: -8.25327	SlogP: 6.58727	Reactive groups: 0

Topological Properties
Globularity: 0.0178544	Sterimol/B1: 2.56783	Sterimol/B2: 3.05205	Sterimol/B3: 3.87482
Sterimol/B4: 4.11038	Sterimol/L: 25.6578

Surface and Volume Properties
Accessible surface: 722.343	Positive charged surface: 403.577	Negative charged surface: 302.563	Volume: 400.875
Hydrophobic surface: 655.156	Hydrophilic surface: 67.187

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.