MMsINC Database Search


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MMsINC code: MMs03415895

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

O1C2=CC([NH+](C)C)C=CC2=Cc2c1cc(N(C)C)cc2

InChI:

InChI=1/C17H20N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11,14H,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6837 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.42022	SlogP: 1.4952	Reactive groups: 0

Topological Properties
Globularity: 0.0425681	Sterimol/B1: 3.3573	Sterimol/B2: 3.72151	Sterimol/B3: 4.21505
Sterimol/B4: 4.57708	Sterimol/L: 16.4117

Surface and Volume Properties
Accessible surface: 529.612	Positive charged surface: 429.205	Negative charged surface: 96.88	Volume: 287.25
Hydrophobic surface: 458.496	Hydrophilic surface: 71.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03415894
PUBCHEM-ZINC05849495