MMsINC Database Search


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MMsINC code: MMs02433147

Type: Neutral
Formula: C₂₀H₂₀NO₂+

SMILES:

Oc1cc(ccc1O)\C=C/c1[n+](c2c(cc(cc2)C)cc1)CC

InChI:

InChI=1/C20H19NO2/c1-3-21-17(8-5-15-6-11-19(22)20(23)13-15)9-7-16-12-14(2)4-10-18(16)21/h4-13,23H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.703 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -4.32047	SlogP: 4.30362	Reactive groups: 0

Topological Properties
Globularity: 0.27773	Sterimol/B1: 2.27044	Sterimol/B2: 2.43479	Sterimol/B3: 6.57695
Sterimol/B4: 8.54687	Sterimol/L: 13.8777

Surface and Volume Properties
Accessible surface: 535.94	Positive charged surface: 340.637	Negative charged surface: 192.318	Volume: 306.75
Hydrophobic surface: 411.458	Hydrophilic surface: 124.482

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.