MMsINC Database Search


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MMsINC code: MMs03065584

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(cc1C)C

InChI:

InChI=1/C21H24N2O2/c1-12-10-13(2)18-16(11-12)14-8-9-22-19(20(14)23-18)15-6-5-7-17(24-3)21(15)25-4/h5-7,10-11,19,22-23H,8-9H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3052 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.23073	SlogP: 3.10631	Reactive groups: 0

Topological Properties
Globularity: 0.0800909	Sterimol/B1: 4.01489	Sterimol/B2: 4.05284	Sterimol/B3: 5.23912
Sterimol/B4: 6.01383	Sterimol/L: 17.2724

Surface and Volume Properties
Accessible surface: 617.22	Positive charged surface: 477.217	Negative charged surface: 135.225	Volume: 347.75
Hydrophobic surface: 570.757	Hydrophilic surface: 46.463

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:

MMs03065583
PUBCHEM-ZINC03738948