MMsINC Database Search


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MMsINC code: MMs01060024

Type: Neutral
Formula: C₂₃H₂₈N₂O

SMILES:

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

InChI:

InChI=1/C23H28N2O/c1-16(2)12-13-24-23(26)20-10-11-22-21(14-20)17(3)18(4)25(22)15-19-8-6-5-7-9-19/h5-11,14,16H,12-13,15H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0541 kcal/mol

Physical Properties
Molecular Weight: 348.49 g/mol	logS: -5.5161	SlogP: 5.34874	Reactive groups: 0

Topological Properties
Globularity: 0.0380986	Sterimol/B1: 2.27226	Sterimol/B2: 2.71938	Sterimol/B3: 4.6062
Sterimol/B4: 9.64992	Sterimol/L: 18.7774

Surface and Volume Properties
Accessible surface: 659.144	Positive charged surface: 414.176	Negative charged surface: 239.163	Volume: 372.75
Hydrophobic surface: 561.427	Hydrophilic surface: 97.717

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.