MMsINC Database Search


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MMsINC code: MMs03063796

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C

InChI:

InChI=1/C21H24N2O2/c1-12-9-13(2)19-15-7-8-22-20(21(15)23-16(19)10-12)14-5-6-17(24-3)18(11-14)25-4/h5-6,9-11,20,22-23H,7-8H2,1-4H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3194 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.54418	SlogP: 3.10631	Reactive groups: 0

Topological Properties
Globularity: 0.141888	Sterimol/B1: 2.36979	Sterimol/B2: 3.7752	Sterimol/B3: 5.46738
Sterimol/B4: 9.25751	Sterimol/L: 15.1928

Surface and Volume Properties
Accessible surface: 618.297	Positive charged surface: 478.53	Negative charged surface: 135.17	Volume: 346.75
Hydrophobic surface: 549.741	Hydrophilic surface: 68.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03063795
PUBCHEM-ZINC03736305