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CHEMDIV-ZINC04911376

MMsINC code: MMs00964809

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C24H28N4O2/c1-17-13-18(2)15-19(14-17)26-23-16-21(20-5-3-4-6-22(20)27-23)24(29)25-7-8-28-9-11-30-12-10-28/h3-6,13-16H,7-12H2,1-2H3,(H,25,29)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.639 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.16395	SlogP: 2.24014	Reactive groups: 0

Topological Properties
Globularity: 0.0327611	Sterimol/B1: 2.1597	Sterimol/B2: 5.01571	Sterimol/B3: 6.40899
Sterimol/B4: 6.72714	Sterimol/L: 20.0002

Surface and Volume Properties
Accessible surface: 740.688	Positive charged surface: 522.749	Negative charged surface: 213.28	Volume: 412.875
Hydrophobic surface: 626.778	Hydrophilic surface: 113.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00964808
CHEMDIV-ZINC04911376