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COMGENEX-ZINC06689221

MMsINC code: MMs01184322

Type: Tautomer
Formula: C₂₃H₃₂N₄O₃

SMILES:

O(CC)C(=O)N1CCC(N(Cc2nccn2C)C(=O)C(C)(C)c2ccccc2)CC1

InChI:

InChI=1/C23H32N4O3/c1-5-30-22(29)26-14-11-19(12-15-26)27(17-20-24-13-16-25(20)4)21(28)23(2,3)18-9-7-6-8-10-18/h6-10,13,16,19H,5,11-12,14-15,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.607 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -3.01097	SlogP: 3.973	Reactive groups: 0

Topological Properties
Globularity: 0.175553	Sterimol/B1: 3.47803	Sterimol/B2: 3.97226	Sterimol/B3: 5.19832
Sterimol/B4: 8.09674	Sterimol/L: 16.6887

Surface and Volume Properties
Accessible surface: 659.941	Positive charged surface: 478.331	Negative charged surface: 181.609	Volume: 409.75
Hydrophobic surface: 538.568	Hydrophilic surface: 121.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01184321
COMGENEX-ZINC06689221