MMsINC Database Search


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MMsINC code: MMs03551656

Type: Neutral
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CC[n+]1c2c([nH]c1CO)cccc2)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C20H24N2O2/c1-14(2)16-9-8-15(3)12-19(16)24-11-10-22-18-7-5-4-6-17(18)21-20(22)13-23/h4-9,12,14,23H,10-11,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8678 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -4.78659	SlogP: 3.99132	Reactive groups: 0

Topological Properties
Globularity: 0.209088	Sterimol/B1: 2.20343	Sterimol/B2: 4.10514	Sterimol/B3: 6.68788
Sterimol/B4: 8.44869	Sterimol/L: 15.0927

Surface and Volume Properties
Accessible surface: 623.249	Positive charged surface: 430.085	Negative charged surface: 193.164	Volume: 335.625
Hydrophobic surface: 472.309	Hydrophilic surface: 150.94

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