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CHEMDIV-ZINC04019748

MMsINC code: MMs00922912

Type: Ionized
Formula: C₂₀H₂₆N₇O₃+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)N)CN1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H25N7O3/c1-24-18-17(19(29)23-20(24)30)27(12-15(21)28)16(22-18)13-26-9-7-25(8-10-26)11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H2,21,28)(H,23,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5244 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.474 g/mol	logS: -2.56639	SlogP: -0.6321	Reactive groups: 0

Topological Properties
Globularity: 0.0627729	Sterimol/B1: 2.4628	Sterimol/B2: 2.60519	Sterimol/B3: 4.93439
Sterimol/B4: 9.06074	Sterimol/L: 16.988

Surface and Volume Properties
Accessible surface: 676.617	Positive charged surface: 494.861	Negative charged surface: 181.755	Volume: 388.75
Hydrophobic surface: 437.07	Hydrophilic surface: 239.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00922911
CHEMDIV-ZINC04019748