MMsINC Database Search


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MMsINC code: MMs00971468

Type: Neutral
Formula: C₂₂H₂₉N₅O₃

SMILES:

O1CCN(CC1)c1nnc(N2CCC(CC2)C(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C22H29N5O3/c1-29-19-5-3-2-4-18(19)16-23-22(28)17-8-10-26(11-9-17)20-6-7-21(25-24-20)27-12-14-30-15-13-27/h2-7,17H,8-16H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.99 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -3.18809	SlogP: 2.121	Reactive groups: 0

Topological Properties
Globularity: 0.0488803	Sterimol/B1: 2.48671	Sterimol/B2: 2.49616	Sterimol/B3: 5.96416
Sterimol/B4: 7.36898	Sterimol/L: 21.2231

Surface and Volume Properties
Accessible surface: 725.564	Positive charged surface: 551.663	Negative charged surface: 173.901	Volume: 398.625
Hydrophobic surface: 612.883	Hydrophilic surface: 112.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.