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MMsINC code: MMs01701347

Type: Neutral
Formula: C₂₃H₃₂N₃O₃+

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)C[NH+]1CCN(CC1)c1cccc(C)c1C)CC

InChI:

InChI=1/C23H31N3O3/c1-6-29-23(28)21-17(4)22(24-18(21)5)20(27)14-25-10-12-26(13-11-25)19-9-7-8-15(2)16(19)3/h7-9,24H,6,10-14H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.379 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -3.84721	SlogP: 2.01288	Reactive groups: 0

Topological Properties
Globularity: 0.0610177	Sterimol/B1: 2.00659	Sterimol/B2: 3.85317	Sterimol/B3: 5.10167
Sterimol/B4: 8.11064	Sterimol/L: 21.2802

Surface and Volume Properties
Accessible surface: 713.065	Positive charged surface: 505.378	Negative charged surface: 207.687	Volume: 414.5
Hydrophobic surface: 585.901	Hydrophilic surface: 127.164

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

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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Ions/Tautomers related molecules

MMs01701348
ENAMINE-ZINC06831634