MMsINC Database Search


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MMsINC code: MMs03448761

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

Oc1cc-2c(CCc3c-2n(c2c3cc(O)cc2)CC([NH+](C)C)C)cc1

InChI:

InChI=1/C21H24N2O2/c1-13(22(2)3)12-23-20-9-7-16(25)11-19(20)17-8-5-14-4-6-15(24)10-18(14)21(17)23/h4,6-7,9-11,13,24-25H,5,8,12H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9769 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -3.97313	SlogP: 2.61744	Reactive groups: 0

Topological Properties
Globularity: 0.104351	Sterimol/B1: 2.29728	Sterimol/B2: 5.39724	Sterimol/B3: 5.9057
Sterimol/B4: 8.70078	Sterimol/L: 13.4865

Surface and Volume Properties
Accessible surface: 574.845	Positive charged surface: 409.862	Negative charged surface: 160.612	Volume: 343.125
Hydrophobic surface: 413.226	Hydrophilic surface: 161.619

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

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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Parent related molecule:

MMs03448760
PUBCHEM-ZINC05929895