MMsINC Database Search


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MMsINC code: MMs00920732

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)N(CCCC)C

InChI:

InChI=1/C23H26N2O2/c1-3-4-14-24(2)23(27)20-18-11-7-8-12-19(18)22(26)25-15-13-16-9-5-6-10-17(16)21(20)25/h5-12,20-21H,3-4,13-15H2,1-2H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.58 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.546	SlogP: 3.87737	Reactive groups: 0

Topological Properties
Globularity: 0.13794	Sterimol/B1: 3.26185	Sterimol/B2: 4.83939	Sterimol/B3: 5.2261
Sterimol/B4: 7.11301	Sterimol/L: 15.8794

Surface and Volume Properties
Accessible surface: 608.896	Positive charged surface: 402.463	Negative charged surface: 206.433	Volume: 365.625
Hydrophobic surface: 533.721	Hydrophilic surface: 75.175

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

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.