MMsINC Database Search


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MMsINC code: MMs02279029

Type: Ionized
Formula: C₁₈H₂₄NO₂+

SMILES:

O(C)c1ccc(OC)cc1C([NH2+]C(C)c1ccccc1)C

InChI:

InChI=1/C18H23NO2/c1-13(15-8-6-5-7-9-15)19-14(2)17-12-16(20-3)10-11-18(17)21-4/h5-14,19H,1-4H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9109 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -3.62407	SlogP: 3.2804	Reactive groups: 0

Topological Properties
Globularity: 0.154782	Sterimol/B1: 2.19678	Sterimol/B2: 4.22	Sterimol/B3: 5.44275
Sterimol/B4: 6.45154	Sterimol/L: 15.6793

Surface and Volume Properties
Accessible surface: 556.457	Positive charged surface: 396.604	Negative charged surface: 159.853	Volume: 307.5
Hydrophobic surface: 505.786	Hydrophilic surface: 50.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02279028
NCID-ZINC01635236