MMsINC Database Search


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MMsINC code: MMs01184945

Type: Neutral
Formula: C₂₂H₂₇N₅O₂

SMILES:

O(C)c1cc(ccc1)Cn1ccnc1CN(Cc1cccnc1)C(=O)NCCC

InChI:

InChI=1/C22H27N5O2/c1-3-9-25-22(28)27(16-19-7-5-10-23-14-19)17-21-24-11-12-26(21)15-18-6-4-8-20(13-18)29-2/h4-8,10-14H,3,9,15-17H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0465 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -2.45331	SlogP: 4.256	Reactive groups: 0

Topological Properties
Globularity: 0.0897599	Sterimol/B1: 3.4344	Sterimol/B2: 4.67493	Sterimol/B3: 6.11606
Sterimol/B4: 7.6516	Sterimol/L: 17.7756

Surface and Volume Properties
Accessible surface: 680.955	Positive charged surface: 499.087	Negative charged surface: 181.868	Volume: 396.625
Hydrophobic surface: 556.714	Hydrophilic surface: 124.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.