MMsINC Database Search


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MMsINC code: MMs00839364

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NC1CCCC1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C23H26N2O/c1-16-17(2)25(15-18-8-4-3-5-9-18)22-13-12-19(14-21(16)22)23(26)24-20-10-6-7-11-20/h3-5,8-9,12-14,20H,6-7,10-11,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6738 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -4.9126	SlogP: 5.24524	Reactive groups: 0

Topological Properties
Globularity: 0.0553168	Sterimol/B1: 2.26389	Sterimol/B2: 2.60625	Sterimol/B3: 4.62432
Sterimol/B4: 9.60539	Sterimol/L: 17.5144

Surface and Volume Properties
Accessible surface: 637.177	Positive charged surface: 398.197	Negative charged surface: 233.174	Volume: 364.125
Hydrophobic surface: 588.565	Hydrophilic surface: 48.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.