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MMsINC code: MMs02824455

Type: Neutral
Formula: C₂₂H₂₉N₅O₃

SMILES:

O=C(NCCN1CCN(CC1)c1ncccc1)c1c(C)c(C)c([N+](=O)[O-])c(C)c1C

InChI:

InChI=1/C22H29N5O3/c1-15-17(3)21(27(29)30)18(4)16(2)20(15)22(28)24-9-10-25-11-13-26(14-12-25)19-7-5-6-8-23-19/h5-8H,9-14H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.457 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -4.41162	SlogP: 2.77548	Reactive groups: 0

Topological Properties
Globularity: 0.0312991	Sterimol/B1: 2.3737	Sterimol/B2: 3.67072	Sterimol/B3: 4.04423
Sterimol/B4: 7.08745	Sterimol/L: 22.0631

Surface and Volume Properties
Accessible surface: 705.917	Positive charged surface: 462.103	Negative charged surface: 243.815	Volume: 399.75
Hydrophobic surface: 580.03	Hydrophilic surface: 125.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs02824456
PUBCHEM-ZINC01847068