MMsINC Database Search


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MMsINC code: MMs03428807

Type: Neutral
Formula: C₂₃H₂₇N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1C(=O)NC(C)(C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C23H27N5O2/c1-23(2,3)26-21(29)17-8-6-10-24-20(17)27-11-13-28(14-12-27)22(30)19-15-16-7-4-5-9-18(16)25-19/h4-10,15,25H,11-14H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.686 kcal/mol

Physical Properties
Molecular Weight: 405.502 g/mol	logS: -3.91931	SlogP: 3.0536	Reactive groups: 0

Topological Properties
Globularity: 0.0985982	Sterimol/B1: 2.47267	Sterimol/B2: 3.65492	Sterimol/B3: 4.9202
Sterimol/B4: 9.19094	Sterimol/L: 18.6586

Surface and Volume Properties
Accessible surface: 691.982	Positive charged surface: 465.591	Negative charged surface: 221.254	Volume: 396.375
Hydrophobic surface: 562.836	Hydrophilic surface: 129.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.