MMsINC Database Search


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MMsINC code: MMs01157094

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(C)c1cc(NC(=O)N2Cc3c(nc(nc3N3CCC(CC3)C)C)CC2)ccc1

InChI:

InChI=1/C22H29N5O2/c1-15-7-10-26(11-8-15)21-19-14-27(12-9-20(19)23-16(2)24-21)22(28)25-17-5-4-6-18(13-17)29-3/h4-6,13,15H,7-12,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5577 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -3.88046	SlogP: 3.88649	Reactive groups: 0

Topological Properties
Globularity: 0.068504	Sterimol/B1: 2.57098	Sterimol/B2: 3.61165	Sterimol/B3: 5.25692
Sterimol/B4: 9.77793	Sterimol/L: 17.0319

Surface and Volume Properties
Accessible surface: 696.323	Positive charged surface: 529.473	Negative charged surface: 166.85	Volume: 391.625
Hydrophobic surface: 601.363	Hydrophilic surface: 94.96

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.