MMsINC Database Search


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MMsINC code: MMs00760724

Type: Neutral
Formula: C₂₆H₂₈N₂O₂

SMILES:

O(CC)c1ccccc1N1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H28N2O2/c1-2-30-24-16-10-9-15-23(24)27-17-19-28(20-18-27)26(29)25(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,25H,2,17-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.995 kcal/mol

Physical Properties
Molecular Weight: 400.522 g/mol	logS: -5.37713	SlogP: 4.566	Reactive groups: 0

Topological Properties
Globularity: 0.0996913	Sterimol/B1: 2.05519	Sterimol/B2: 3.89373	Sterimol/B3: 4.96118
Sterimol/B4: 9.17277	Sterimol/L: 17.7809

Surface and Volume Properties
Accessible surface: 691.938	Positive charged surface: 461.165	Negative charged surface: 230.773	Volume: 407.75
Hydrophobic surface: 639.46	Hydrophilic surface: 52.478

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.