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PUBCHEM-ZINC01651447

MMsINC code: MMs02817793

Type: Ionized
Formula: C₂₄H₂₉N₂O+

SMILES:

O(C)c1cc2c3CCc4c(-c3n(c2cc1)CC[NH+]1CCCCC1)cccc4

InChI:

InChI=1/C24H28N2O/c1-27-19-10-12-23-22(17-19)21-11-9-18-7-3-4-8-20(18)24(21)26(23)16-15-25-13-5-2-6-14-25/h3-4,7-8,10,12,17H,2,5-6,9,11,13-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9406 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.509 g/mol	logS: -5.17435	SlogP: 3.75064	Reactive groups: 0

Topological Properties
Globularity: 0.0600094	Sterimol/B1: 1.98861	Sterimol/B2: 3.18238	Sterimol/B3: 3.61243
Sterimol/B4: 13.1217	Sterimol/L: 15.2005

Surface and Volume Properties
Accessible surface: 650.364	Positive charged surface: 482.625	Negative charged surface: 161.771	Volume: 383.875
Hydrophobic surface: 618.111	Hydrophilic surface: 32.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02817792
PUBCHEM-ZINC01651447