MMsINC Database Search


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MMsINC code: MMs02735025

Type: Neutral
Formula: C₂₄H₂₆N₂O

SMILES:

O=C(Nc1c(cccc1C)C)N(C(C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H26N2O/c1-18-11-10-12-19(2)23(18)25-24(27)26(17-21-13-6-4-7-14-21)20(3)22-15-8-5-9-16-22/h4-16,20H,17H2,1-3H3,(H,25,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.728 kcal/mol

Physical Properties
Molecular Weight: 358.485 g/mol	logS: -5.50615	SlogP: 6.46064	Reactive groups: 0

Topological Properties
Globularity: 0.294902	Sterimol/B1: 4.03887	Sterimol/B2: 4.24202	Sterimol/B3: 5.5563
Sterimol/B4: 6.82352	Sterimol/L: 14.5961

Surface and Volume Properties
Accessible surface: 586.605	Positive charged surface: 369.774	Negative charged surface: 216.832	Volume: 373.75
Hydrophobic surface: 553.377	Hydrophilic surface: 33.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.