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ENAMINE-ZINC06822585

MMsINC code: MMs01700470

Type: Ionized
Formula: C₂₃H₂₈N₅O₂+

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccccc1N1CC[NH+](CC1)C)CC)C

InChI:

InChI=1/C23H27N5O2/c1-4-27-15-18(21(29)17-10-9-16(2)24-22(17)27)23(30)25-19-7-5-6-8-20(19)28-13-11-26(3)12-14-28/h5-10,15H,4,11-14H2,1-3H3,(H,25,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.7 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -3.6881	SlogP: 1.26992	Reactive groups: 1

Topological Properties
Globularity: 0.0558694	Sterimol/B1: 2.67215	Sterimol/B2: 3.71058	Sterimol/B3: 4.70145
Sterimol/B4: 9.08911	Sterimol/L: 16.4683

Surface and Volume Properties
Accessible surface: 669.583	Positive charged surface: 496.681	Negative charged surface: 172.903	Volume: 406.5
Hydrophobic surface: 532.529	Hydrophilic surface: 137.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01700469
ENAMINE-ZINC06822585