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ENAMINE-ZINC02331803

MMsINC code: MMs01249995

Type: Tautomer
Formula: C₂₇H₂₇N₃O₃

SMILES:

O(C(=O)c1ccc(cc1)Cn1c2c(nc1C(NC(=O)c1ccccc1)C(C)C)cccc2)C

InChI:

InChI=1/C27H27N3O3/c1-18(2)24(29-26(31)20-9-5-4-6-10-20)25-28-22-11-7-8-12-23(22)30(25)17-19-13-15-21(16-14-19)27(32)33-3/h4-16,18,24H,17H2,1-3H3,(H,29,31)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.935 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 441.531 g/mol	logS: -6.32482	SlogP: 5.3602	Reactive groups: 0

Topological Properties
Globularity: 0.31781	Sterimol/B1: 2.27326	Sterimol/B2: 2.96636	Sterimol/B3: 7.70981
Sterimol/B4: 11.7782	Sterimol/L: 15.5549

Surface and Volume Properties
Accessible surface: 732.927	Positive charged surface: 443.13	Negative charged surface: 289.797	Volume: 435.25
Hydrophobic surface: 624.941	Hydrophilic surface: 107.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01249994
ENAMINE-ZINC02331803