MMsINC Database Search


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MMsINC code: MMs02827460

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(C)c1cc2c(cc1OC)CC[NH+](CCc1ccc(N)cc1)C2C

InChI:

InChI=1/C20H26N2O2/c1-14-18-13-20(24-3)19(23-2)12-16(18)9-11-22(14)10-8-15-4-6-17(21)7-5-15/h4-7,12-14H,8-11,21H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6408 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.39403	SlogP: 2.12614	Reactive groups: 0

Topological Properties
Globularity: 0.0476614	Sterimol/B1: 2.42793	Sterimol/B2: 3.58963	Sterimol/B3: 4.84771
Sterimol/B4: 6.236	Sterimol/L: 19.1767

Surface and Volume Properties
Accessible surface: 628.516	Positive charged surface: 488.501	Negative charged surface: 140.015	Volume: 345
Hydrophobic surface: 521.08	Hydrophilic surface: 107.436

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

search links for this molecule:

Parent related molecule:

MMs02827459
PUBCHEM-ZINC01854204