MMsINC Database Search


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MMsINC code: MMs03394110

Type: Neutral
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(O)C[n+]1c2c(n(CCCC)c1N)cccc2

InChI:

InChI=1/C20H25N3O2/c1-3-4-13-22-17-7-5-6-8-18(17)23(20(22)21)14-19(24)15-9-11-16(25-2)12-10-15/h5-12,19,21,24H,3-4,13-14H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1713 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.55077	SlogP: 3.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0342235	Sterimol/B1: 2.08914	Sterimol/B2: 2.65714	Sterimol/B3: 4.34609
Sterimol/B4: 8.37942	Sterimol/L: 19.5449

Surface and Volume Properties
Accessible surface: 622.609	Positive charged surface: 437.839	Negative charged surface: 184.769	Volume: 348.375
Hydrophobic surface: 495.318	Hydrophilic surface: 127.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.