MMsINC Database Search


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MMsINC code: MMs03378367

Type: Neutral
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O(CC(O)C[n+]1c2c(n(CCCC)c1N)cccc2)c1ccccc1

InChI:

InChI=1/C20H25N3O2/c1-2-3-13-22-18-11-7-8-12-19(18)23(20(22)21)14-16(24)15-25-17-9-5-4-6-10-17/h4-12,16,21,24H,2-3,13-15H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7453 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.57721	SlogP: 3.2838	Reactive groups: 0

Topological Properties
Globularity: 0.046405	Sterimol/B1: 2.12647	Sterimol/B2: 2.9475	Sterimol/B3: 4.69907
Sterimol/B4: 8.69388	Sterimol/L: 19.6727

Surface and Volume Properties
Accessible surface: 639.753	Positive charged surface: 427.976	Negative charged surface: 211.776	Volume: 349.875
Hydrophobic surface: 509.555	Hydrophilic surface: 130.198

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.