MMsINC Database Search


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MMsINC code: MMs03432114

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C1NC2=C(CCCC2)C(Cc2cc(cc(c2)C)C)=C1N

InChI:

InChI=1/C18H22N2O/c1-11-7-12(2)9-13(8-11)10-15-14-5-3-4-6-16(14)20-18(21)17(15)19/h7-9H,3-6,10,19H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1901 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.17211	SlogP: 3.01661	Reactive groups: 0

Topological Properties
Globularity: 0.143719	Sterimol/B1: 1.969	Sterimol/B2: 3.29849	Sterimol/B3: 4.08963
Sterimol/B4: 9.07765	Sterimol/L: 13.1816

Surface and Volume Properties
Accessible surface: 517.767	Positive charged surface: 351.014	Negative charged surface: 166.753	Volume: 288.125
Hydrophobic surface: 409.293	Hydrophilic surface: 108.474

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.