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CHEMBLOCK-ZINC04622762

MMsINC code: MMs00563306

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2nc3n(CC[NH+](C3)C3CCCCC3)c2cc1

InChI:

InChI=1/C24H28N4O2/c1-30-22-10-6-5-9-19(22)24(29)25-17-11-12-21-20(15-17)26-23-16-27(13-14-28(21)23)18-7-3-2-4-8-18/h5-6,9-12,15,18H,2-4,7-8,13-14,16H2,1H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8383 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.01782	SlogP: 3.5612	Reactive groups: 0

Topological Properties
Globularity: 0.0296533	Sterimol/B1: 2.20486	Sterimol/B2: 2.91814	Sterimol/B3: 4.3672
Sterimol/B4: 7.88737	Sterimol/L: 22.0491

Surface and Volume Properties
Accessible surface: 702.966	Positive charged surface: 509.119	Negative charged surface: 193.848	Volume: 406.5
Hydrophobic surface: 617.659	Hydrophilic surface: 85.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00563305
CHEMBLOCK-ZINC04622762