MMsINC Database Search


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MMsINC code: MMs01210346

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

O=C(NCC(C)C)c1n(c2c(CCCC2)c1C)Cc1ccccc1C

InChI:

InChI=1/C22H30N2O/c1-15(2)13-23-22(25)21-17(4)19-11-7-8-12-20(19)24(21)14-18-10-6-5-9-16(18)3/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3167 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -4.24301	SlogP: 4.68418	Reactive groups: 0

Topological Properties
Globularity: 0.126515	Sterimol/B1: 2.4026	Sterimol/B2: 2.7921	Sterimol/B3: 5.60717
Sterimol/B4: 9.24568	Sterimol/L: 15.3759

Surface and Volume Properties
Accessible surface: 590.631	Positive charged surface: 414.338	Negative charged surface: 176.294	Volume: 360.25
Hydrophobic surface: 517.519	Hydrophilic surface: 73.112

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.