MMsINC Database Search


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MMsINC code: MMs02293423

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O(C)c1cc(ccc1OC)CC1[NH2+]CCc2c(C1)cccc2

InChI:

InChI=1/C19H23NO2/c1-21-18-8-7-14(12-19(18)22-2)11-17-13-16-6-4-3-5-15(16)9-10-20-17/h3-8,12,17,20H,9-11,13H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4752 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.27646	SlogP: 1.97701	Reactive groups: 0

Topological Properties
Globularity: 0.119635	Sterimol/B1: 2.04904	Sterimol/B2: 3.20293	Sterimol/B3: 4.90808
Sterimol/B4: 7.25936	Sterimol/L: 16.2106

Surface and Volume Properties
Accessible surface: 572.86	Positive charged surface: 438.393	Negative charged surface: 134.468	Volume: 315.125
Hydrophobic surface: 534.236	Hydrophilic surface: 38.624

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02293422
NCID-ZINC01654747