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MMsINC code: MMs03475613

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O(CC)c1cc2c(cc1OC)CC[NH2+]C2c1ncccc1C

InChI:

InChI=1/C18H22N2O2/c1-4-22-16-11-14-13(10-15(16)21-3)7-9-20-18(14)17-12(2)6-5-8-19-17/h5-6,8,10-11,18,20H,4,7,9H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2437 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -2.53598	SlogP: 2.10169	Reactive groups: 0

Topological Properties
Globularity: 0.168156	Sterimol/B1: 2.40717	Sterimol/B2: 3.81217	Sterimol/B3: 4.83516
Sterimol/B4: 10.2247	Sterimol/L: 13.6279

Surface and Volume Properties
Accessible surface: 568.949	Positive charged surface: 451.146	Negative charged surface: 117.803	Volume: 309.375
Hydrophobic surface: 498.131	Hydrophilic surface: 70.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03475612
PUBCHEM-ZINC05980288