MMsINC Database Search


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MMsINC code: MMs02385009

Type: Neutral
Formula: C₂₄H₃₀N₂O₂

SMILES:

O=C(N1CC(CCC1)CCCCN(C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C24H30N2O2/c1-25(23(27)21-13-4-2-5-14-21)17-9-8-11-20-12-10-18-26(19-20)24(28)22-15-6-3-7-16-22/h2-7,13-16,20H,8-12,17-19H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.019 kcal/mol

Physical Properties
Molecular Weight: 378.516 g/mol	logS: -4.49352	SlogP: 4.4813	Reactive groups: 0

Topological Properties
Globularity: 0.0352842	Sterimol/B1: 2.23608	Sterimol/B2: 3.06267	Sterimol/B3: 5.10772
Sterimol/B4: 5.82464	Sterimol/L: 22.7778

Surface and Volume Properties
Accessible surface: 697.256	Positive charged surface: 466.855	Negative charged surface: 230.401	Volume: 394.625
Hydrophobic surface: 636.614	Hydrophilic surface: 60.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.