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CHEMDIV-ZINC06803267

MMsINC code: MMs01030412

Type: Ionized
Formula: C₂₅H₃₂N₃O₃+

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1c2c(n(Cc3ccccc3C)c1C(=O)[O-])cccc2

InChI:

InChI=1/C25H31N3O3/c1-19-7-2-3-8-20(19)18-28-23-10-5-4-9-21(23)22(24(28)25(29)30)17-26-11-6-12-27-13-15-31-16-14-27/h2-5,7-10,26H,6,11-18H2,1H3,(H,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.575 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -4.27624	SlogP: 0.26292	Reactive groups: 0

Topological Properties
Globularity: 0.068947	Sterimol/B1: 2.55463	Sterimol/B2: 5.22623	Sterimol/B3: 6.20139
Sterimol/B4: 7.48974	Sterimol/L: 18.5711

Surface and Volume Properties
Accessible surface: 713.215	Positive charged surface: 508.693	Negative charged surface: 200.656	Volume: 427.375
Hydrophobic surface: 598.364	Hydrophilic surface: 114.851

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

MMs01030411
CHEMDIV-ZINC06803267