MMsINC Database Search


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MMsINC code: MMs01385618

Type: Neutral
Formula: C₂₇H₃₀N₂O₂

SMILES:

O=C(N(CCC)CC(=O)Nc1ccccc1C)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C27H30N2O2/c1-3-19-29(20-26(30)28-25-16-10-7-11-21(25)2)27(31)24-15-9-8-14-23(24)18-17-22-12-5-4-6-13-22/h4-16H,3,17-20H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.663 kcal/mol

Physical Properties
Molecular Weight: 414.549 g/mol	logS: -6.6022	SlogP: 5.27106	Reactive groups: 0

Topological Properties
Globularity: 0.138883	Sterimol/B1: 2.10348	Sterimol/B2: 2.35335	Sterimol/B3: 6.83786
Sterimol/B4: 11.3331	Sterimol/L: 17.3836

Surface and Volume Properties
Accessible surface: 735.669	Positive charged surface: 446.817	Negative charged surface: 288.851	Volume: 434.75
Hydrophobic surface: 671.331	Hydrophilic surface: 64.338

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.