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CHEMBRIDGE-ZINC04810345

MMsINC code: MMs00788916

Type: Ionized
Formula: C₂₂H₂₄N₅O₃+

SMILES:

O=C1C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CC[NH+](C)C)C1=O)c1ccncc1

InChI:

InChI=1/C22H23N5O3/c1-14-18(26-11-5-4-6-16(26)24-14)20(28)17-19(15-7-9-23-10-8-15)27(13-12-25(2)3)22(30)21(17)29/h4-11,17,19H,12-13H2,1-3H3/p+1/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.303 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.466 g/mol	logS: -2.07345	SlogP: 0.27552	Reactive groups: 0

Topological Properties
Globularity: 0.125709	Sterimol/B1: 2.09601	Sterimol/B2: 2.48296	Sterimol/B3: 5.64372
Sterimol/B4: 8.66668	Sterimol/L: 16.7596

Surface and Volume Properties
Accessible surface: 638.332	Positive charged surface: 439.53	Negative charged surface: 198.802	Volume: 389.625
Hydrophobic surface: 449.258	Hydrophilic surface: 189.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00788911
CHEMBRIDGE-ZINC04810345