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CHEMDIV-ZINC06808324

MMsINC code: MMs01035829

Type: Ionized
Formula: C₂₁H₂₈N₅O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1

InChI:

InChI=1/C21H27N5O4/c27-19(22-7-9-25-10-12-30-13-11-25)20(28)23-15-5-6-17-16(14-15)21(29)26-8-3-1-2-4-18(26)24-17/h5-6,14H,1-4,7-13H2,(H,22,27)(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2543 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -3.26117	SlogP: -0.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0248064	Sterimol/B1: 2.67538	Sterimol/B2: 3.14631	Sterimol/B3: 3.81311
Sterimol/B4: 6.88377	Sterimol/L: 22.0277

Surface and Volume Properties
Accessible surface: 702.448	Positive charged surface: 536.722	Negative charged surface: 165.727	Volume: 394.5
Hydrophobic surface: 522.955	Hydrophilic surface: 179.493

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:

MMs01035828
CHEMDIV-ZINC06808324