MMsINC Database Search


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MMsINC code: MMs01191409

Type: Neutral
Formula: C₂₃H₂₈N₂O

SMILES:

O=C(NCCC)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C23H28N2O/c1-4-14-24-23(26)15-20(18-12-10-17(3)11-13-18)21-16-25(5-2)22-9-7-6-8-19(21)22/h6-13,16,20H,4-5,14-15H2,1-3H3,(H,24,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7117 kcal/mol

Physical Properties
Molecular Weight: 348.49 g/mol	logS: -4.63088	SlogP: 5.28422	Reactive groups: 0

Topological Properties
Globularity: 0.237964	Sterimol/B1: 2.839	Sterimol/B2: 4.89901	Sterimol/B3: 5.76688
Sterimol/B4: 9.00629	Sterimol/L: 16.9238

Surface and Volume Properties
Accessible surface: 668.225	Positive charged surface: 450.859	Negative charged surface: 214.118	Volume: 375.375
Hydrophobic surface: 591.032	Hydrophilic surface: 77.193

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.