MMsINC Database Search


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MMsINC code: MMs00828061

Type: Neutral
Formula: C₂₇H₃₀N₂O₂

SMILES:

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

InChI:

InChI=1/C27H30N2O2/c1-2-31-26-16-10-9-15-25(26)28-17-19-29(20-18-28)27(30)21-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,24H,2,17-21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.141 kcal/mol

Physical Properties
Molecular Weight: 414.549 g/mol	logS: -5.25905	SlogP: 4.9561	Reactive groups: 0

Topological Properties
Globularity: 0.110462	Sterimol/B1: 2.9294	Sterimol/B2: 3.58856	Sterimol/B3: 6.36072
Sterimol/B4: 7.77829	Sterimol/L: 17.1053

Surface and Volume Properties
Accessible surface: 749.403	Positive charged surface: 504.02	Negative charged surface: 245.383	Volume: 426.25
Hydrophobic surface: 696.148	Hydrophilic surface: 53.255

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.