MMsINC Database Search


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MMsINC code: MMs00267979

Type: Neutral
Formula: C₂₃H₃₀N₂O

SMILES:

O=C(N1c2c(cccc2C)C(Nc2ccccc2C)CC1C)CCCC

InChI:

InChI=1/C23H30N2O/c1-5-6-14-22(26)25-18(4)15-21(19-12-9-11-17(3)23(19)25)24-20-13-8-7-10-16(20)2/h7-13,18,21,24H,5-6,14-15H2,1-4H3/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.28 kcal/mol

Physical Properties
Molecular Weight: 350.506 g/mol	logS: -5.28367	SlogP: 5.86754	Reactive groups: 0

Topological Properties
Globularity: 0.0828034	Sterimol/B1: 3.84573	Sterimol/B2: 3.96282	Sterimol/B3: 4.6072
Sterimol/B4: 6.19225	Sterimol/L: 18.6416

Surface and Volume Properties
Accessible surface: 624.916	Positive charged surface: 416.65	Negative charged surface: 208.267	Volume: 367.5
Hydrophobic surface: 566.043	Hydrophilic surface: 58.873

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

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Ions/Tautomers related molecules: no related molecules available.