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ENAMINE-ZINC06581918

MMsINC code: MMs01677043

Type: Neutral
Formula: C₂₀H₂₀N₅O₃+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+](CC(=O)N1CC(=O)Nc2c1cccc2)C

InChI:

InChI=1/C20H19N5O3/c1-24(10-17-21-14-7-3-2-6-13(14)20(28)23-17)12-19(27)25-11-18(26)22-15-8-4-5-9-16(15)25/h2-9H,10-12H2,1H3,(H,22,26)(H,21,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0586 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.412 g/mol	logS: -4.30632	SlogP: -0.04	Reactive groups: 0

Topological Properties
Globularity: 0.0313288	Sterimol/B1: 1.969	Sterimol/B2: 3.82599	Sterimol/B3: 4.71026
Sterimol/B4: 6.44106	Sterimol/L: 18.1712

Surface and Volume Properties
Accessible surface: 630.427	Positive charged surface: 401.503	Negative charged surface: 228.924	Volume: 353.5
Hydrophobic surface: 424.459	Hydrophilic surface: 205.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01677044
ENAMINE-ZINC06581918