MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03463358

Type: Neutral
Formula: C₂₂H₂₇N₅O₂

SMILES:

OCc1cc2[nH]c(cc2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(C)C

InChI:

InChI=1/C22H27N5O2/c1-15(2)24-18-4-3-7-23-21(18)26-8-10-27(11-9-26)22(29)20-13-17-6-5-16(14-28)12-19(17)25-20/h3-7,12-13,15,24-25,28H,8-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.469 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -3.01345	SlogP: 3.1043	Reactive groups: 0

Topological Properties
Globularity: 0.0881319	Sterimol/B1: 3.02696	Sterimol/B2: 4.00818	Sterimol/B3: 6.02824
Sterimol/B4: 6.44096	Sterimol/L: 18.2328

Surface and Volume Properties
Accessible surface: 696.027	Positive charged surface: 488.237	Negative charged surface: 202.145	Volume: 385.25
Hydrophobic surface: 525.646	Hydrophilic surface: 170.381

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.