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COMGENEX-ZINC06689225

MMsINC code: MMs01184327

Type: Tautomer
Formula: C₂₃H₃₀N₄O₃

SMILES:

O(CC)C(=O)N1CCC(N(C(=O)C2(CC2)c2ccccc2)Cc2nccn2C)CC1

InChI:

InChI=1/C23H30N4O3/c1-3-30-22(29)26-14-9-19(10-15-26)27(17-20-24-13-16-25(20)2)21(28)23(11-12-23)18-7-5-4-6-8-18/h4-8,13,16,19H,3,9-12,14-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5698 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -2.90893	SlogP: 3.727	Reactive groups: 0

Topological Properties
Globularity: 0.196505	Sterimol/B1: 3.56292	Sterimol/B2: 4.18283	Sterimol/B3: 5.98034
Sterimol/B4: 7.43064	Sterimol/L: 16.4098

Surface and Volume Properties
Accessible surface: 675.846	Positive charged surface: 487.091	Negative charged surface: 188.755	Volume: 407.5
Hydrophobic surface: 546.891	Hydrophilic surface: 128.955

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:

MMs01184326
COMGENEX-ZINC06689225