MMsINC Database Search


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MMsINC code: MMs03427395

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

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

InChI:

InChI=1/C18H24N2O/c1-4-7-13-8-6-9-14(10-13)11-16-15(5-2)12(3)20-18(21)17(16)19/h6,8-10H,4-5,7,11,19H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7065 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -4.6289	SlogP: 3.20814	Reactive groups: 0

Topological Properties
Globularity: 0.105714	Sterimol/B1: 3.80831	Sterimol/B2: 3.92343	Sterimol/B3: 5.01078
Sterimol/B4: 5.85281	Sterimol/L: 15.2512

Surface and Volume Properties
Accessible surface: 538.572	Positive charged surface: 356.768	Negative charged surface: 181.804	Volume: 299.125
Hydrophobic surface: 387.686	Hydrophilic surface: 150.886

Pharmacophoric Properties
Hydrogen bond donors: 2	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.