MMsINC Database Search


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MMsINC code: MMs03429834

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

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

InChI:

InChI=1/C19H26N2O/c1-6-14-9-8-10-15(11-14)12-17-16(7-2)13(3)20-19(22)18(17)21(4)5/h8-11H,6-7,12H2,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.151 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -4.32021	SlogP: 3.42094	Reactive groups: 0

Topological Properties
Globularity: 0.190367	Sterimol/B1: 3.90915	Sterimol/B2: 4.02032	Sterimol/B3: 5.26053
Sterimol/B4: 5.71572	Sterimol/L: 14.1481

Surface and Volume Properties
Accessible surface: 544.921	Positive charged surface: 376.273	Negative charged surface: 168.647	Volume: 320.375
Hydrophobic surface: 441.759	Hydrophilic surface: 103.162

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.