MMsINC Database Search


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MMsINC code: MMs02377624

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

OC(CC[NH+](C)C)c1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C17H20N2O/c1-19(2)10-9-17(20)12-7-8-14-13-5-3-4-6-15(13)18-16(14)11-12/h3-8,11,17-18,20H,9-10H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5005 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.36775	SlogP: 1.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0628327	Sterimol/B1: 2.29361	Sterimol/B2: 2.59408	Sterimol/B3: 5.21798
Sterimol/B4: 5.44955	Sterimol/L: 17.4484

Surface and Volume Properties
Accessible surface: 538.73	Positive charged surface: 381.563	Negative charged surface: 145.959	Volume: 284.625
Hydrophobic surface: 419.234	Hydrophilic surface: 119.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02377623
NCID-ZINC02022224