MMsINC Database Search


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MMsINC code: MMs01173848

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(Nc1cc(C)c(cc1)C)N1Cc2c(nc(nc2N2CCCCC2)C)CC1

InChI:

InChI=1/C22H29N5O/c1-15-7-8-18(13-16(15)2)25-22(28)27-12-9-20-19(14-27)21(24-17(3)23-20)26-10-5-4-6-11-26/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0621 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -4.2627	SlogP: 4.24873	Reactive groups: 0

Topological Properties
Globularity: 0.0609148	Sterimol/B1: 2.81809	Sterimol/B2: 3.77394	Sterimol/B3: 4.86362
Sterimol/B4: 7.73008	Sterimol/L: 17.396

Surface and Volume Properties
Accessible surface: 687.095	Positive charged surface: 500.704	Negative charged surface: 186.391	Volume: 383.125
Hydrophobic surface: 618.191	Hydrophilic surface: 68.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.