MMsINC Database Search


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MMsINC code: MMs02730689

Type: Neutral
Formula: C₂₂H₂₇N₅O₂

SMILES:

O=C(N(CCC(=O)N1CCN(CC1)c1ccccc1C)C1CC1)c1nccnc1

InChI:

InChI=1/C22H27N5O2/c1-17-4-2-3-5-20(17)25-12-14-26(15-13-25)21(28)8-11-27(18-6-7-18)22(29)19-16-23-9-10-24-19/h2-5,9-10,16,18H,6-8,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.393 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -1.5936	SlogP: 2.12852	Reactive groups: 0

Topological Properties
Globularity: 0.0736516	Sterimol/B1: 2.51286	Sterimol/B2: 4.64876	Sterimol/B3: 5.41896
Sterimol/B4: 7.39717	Sterimol/L: 17.1277

Surface and Volume Properties
Accessible surface: 663.325	Positive charged surface: 488.421	Negative charged surface: 174.904	Volume: 390
Hydrophobic surface: 552.659	Hydrophilic surface: 110.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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.