MMsINC Database Search


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MMsINC code: MMs01202331

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

O=C(NCC(C)C)c1n(c2c(CCCC2)c1C)Cc1cc(ccc1)C

InChI:

InChI=1/C22H30N2O/c1-15(2)13-23-22(25)21-17(4)19-10-5-6-11-20(19)24(21)14-18-9-7-8-16(3)12-18/h7-9,12,15H,5-6,10-11,13-14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7914 kcal/mol

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

Topological Properties
Globularity: 0.148326	Sterimol/B1: 2.54653	Sterimol/B2: 4.14672	Sterimol/B3: 4.17692
Sterimol/B4: 9.58831	Sterimol/L: 14.8285

Surface and Volume Properties
Accessible surface: 631.609	Positive charged surface: 440.084	Negative charged surface: 191.525	Volume: 369
Hydrophobic surface: 552.326	Hydrophilic surface: 79.283

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.