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PUBCHEM-ZINC06096074

MMsINC code: MMs03542172

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O=C1NN=C(CC1)c1ccc(NC(=O)CC[NH+]2CCC(CC2)c2ccccc2)cc1

InChI:

InChI=1/C24H28N4O2/c29-23(14-17-28-15-12-19(13-16-28)18-4-2-1-3-5-18)25-21-8-6-20(7-9-21)22-10-11-24(30)27-26-22/h1-9,19H,10-17H2,(H,25,29)(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.536 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -4.19555	SlogP: 2.0918	Reactive groups: 0

Topological Properties
Globularity: 0.0186363	Sterimol/B1: 2.97493	Sterimol/B2: 3.03559	Sterimol/B3: 3.84047
Sterimol/B4: 5.04009	Sterimol/L: 25.584

Surface and Volume Properties
Accessible surface: 735.584	Positive charged surface: 494.507	Negative charged surface: 241.077	Volume: 408.25
Hydrophobic surface: 567.125	Hydrophilic surface: 168.459

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03542171
PUBCHEM-ZINC06096074