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MMsINC code: MMs03264124

Type: Ionized
Formula: C₁₇H₂₃N₂O₂+

SMILES:

O(C(=O)C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)CCCC)C

InChI:

InChI=1/C17H22N2O2/c1-3-4-8-14-16-12(10-15(18-14)17(20)21-2)11-7-5-6-9-13(11)19-16/h5-7,9,14-15,18-19H,3-4,8,10H2,1-2H3/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4643 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.69527	SlogP: 2.15577	Reactive groups: 0

Topological Properties
Globularity: 0.045207	Sterimol/B1: 2.82072	Sterimol/B2: 3.38771	Sterimol/B3: 4.74205
Sterimol/B4: 8.68893	Sterimol/L: 15.505

Surface and Volume Properties
Accessible surface: 563.379	Positive charged surface: 411.496	Negative charged surface: 146.736	Volume: 297.125
Hydrophobic surface: 469.996	Hydrophilic surface: 93.383

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

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Parent related molecule:

MMs03264123
PUBCHEM-ZINC05421047