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MMsINC code: MMs01195550

Type: Neutral
Formula: C₂₄H₂₉N₂O₃+

SMILES:

O1c2c(OC1)cccc2CN(C(=O)C1(CC1)c1ccccc1)CC[NH+]1CCCC1

InChI:

InChI=1/C24H28N2O3/c27-23(24(11-12-24)20-8-2-1-3-9-20)26(16-15-25-13-4-5-14-25)17-19-7-6-10-21-22(19)29-18-28-21/h1-3,6-10H,4-5,11-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4671 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -3.93687	SlogP: 2.4208	Reactive groups: 0

Topological Properties
Globularity: 0.258508	Sterimol/B1: 2.62496	Sterimol/B2: 3.9362	Sterimol/B3: 7.03131
Sterimol/B4: 8.66458	Sterimol/L: 14.8788

Surface and Volume Properties
Accessible surface: 642.521	Positive charged surface: 460.31	Negative charged surface: 182.211	Volume: 402.125
Hydrophobic surface: 534.914	Hydrophilic surface: 107.607

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

MMs01195551
COMGENEX-ZINC06727352