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MMsINC code: MMs02121341

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O(CC(O)C[NH2+]C1CCCCC1)c1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C18H26N2O2/c1-13-10-16-17(20-13)8-5-9-18(16)22-12-15(21)11-19-14-6-3-2-4-7-14/h5,8-10,14-15,19-21H,2-4,6-7,11-12H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2994 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.0497	SlogP: 2.11212	Reactive groups: 0

Topological Properties
Globularity: 0.0312572	Sterimol/B1: 2.39251	Sterimol/B2: 3.11044	Sterimol/B3: 3.80142
Sterimol/B4: 8.11493	Sterimol/L: 18.3673

Surface and Volume Properties
Accessible surface: 609.956	Positive charged surface: 450.573	Negative charged surface: 153.611	Volume: 318.5
Hydrophobic surface: 529.166	Hydrophilic surface: 80.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02121340
KEYORGANICS-ZINC04084718