MMsINC Database Search


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MMsINC code: MMs03429191

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(ccc2)C)=C1N(CC=C(C)C)C

InChI:

InChI=1/C22H30N2O/c1-7-19-17(5)23-22(25)21(24(6)12-11-15(2)3)20(19)14-18-10-8-9-16(4)13-18/h8-11,13H,7,12,14H2,1-6H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.48 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -4.96202	SlogP: 4.50339	Reactive groups: 0

Topological Properties
Globularity: 0.27025	Sterimol/B1: 2.45465	Sterimol/B2: 2.61594	Sterimol/B3: 6.32757
Sterimol/B4: 9.24105	Sterimol/L: 14.5971

Surface and Volume Properties
Accessible surface: 606.037	Positive charged surface: 394.508	Negative charged surface: 211.529	Volume: 367.375
Hydrophobic surface: 522.671	Hydrophilic surface: 83.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.