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OTAVA-ZINC03970581

MMsINC code: MMs02582446

Type: Ionized
Formula: C₂₄H₂₉N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+]3CCCCC3C)C2=O)cc1

InChI:

InChI=1/C24H28N2O2/c1-17-8-6-7-13-26(17)15-22-18(2)25-23-12-11-20(14-21(23)24(22)27)28-16-19-9-4-3-5-10-19/h3-5,9-12,14,17H,6-8,13,15-16H2,1-2H3,(H,25,27)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0686 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -4.99655	SlogP: 3.8715	Reactive groups: 1

Topological Properties
Globularity: 0.0798106	Sterimol/B1: 2.39765	Sterimol/B2: 4.29839	Sterimol/B3: 4.58968
Sterimol/B4: 9.19039	Sterimol/L: 17.3393

Surface and Volume Properties
Accessible surface: 686.349	Positive charged surface: 469.2	Negative charged surface: 217.149	Volume: 393
Hydrophobic surface: 623.394	Hydrophilic surface: 62.955

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

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:

MMs02582445
OTAVA-ZINC03970581