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MMsINC code: MMs01178551

Type: Tautomer
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C(=O)c1ccccc1C(=O)N(CC1CCCCC1)Cc1nccn1C)C

InChI:

InChI=1/C21H27N3O3/c1-23-13-12-22-19(23)15-24(14-16-8-4-3-5-9-16)20(25)17-10-6-7-11-18(17)21(26)27-2/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3464 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -4.07907	SlogP: 4.055	Reactive groups: 0

Topological Properties
Globularity: 0.383549	Sterimol/B1: 3.36127	Sterimol/B2: 4.38362	Sterimol/B3: 7.11045
Sterimol/B4: 7.18563	Sterimol/L: 13.1693

Surface and Volume Properties
Accessible surface: 626.104	Positive charged surface: 481.814	Negative charged surface: 144.29	Volume: 368.875
Hydrophobic surface: 561.663	Hydrophilic surface: 64.441

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:

MMs01178550
COMGENEX-ZINC06676174