MMsINC Database Search


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MMsINC code: MMs00971469

Type: Neutral
Formula: C₂₂H₂₉N₅O₃

SMILES:

O1CCN(CC1)c1nnc(N2CCC(CC2)C(=O)NCc2cc(OC)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.519 kcal/mol

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

Topological Properties
Globularity: 0.0311004	Sterimol/B1: 2.38015	Sterimol/B2: 3.32046	Sterimol/B3: 4.18864
Sterimol/B4: 8.13457	Sterimol/L: 22.3192

Surface and Volume Properties
Accessible surface: 718.539	Positive charged surface: 547.163	Negative charged surface: 171.376	Volume: 399.375
Hydrophobic surface: 595.921	Hydrophilic surface: 122.618

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.