MMsINC Database Search


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MMsINC code: MMs01167084

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(Nc1ccccc1C)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C22H29N5O/c1-15-8-11-26(12-9-15)21-18-14-27(13-10-20(18)23-17(3)24-21)22(28)25-19-7-5-4-6-16(19)2/h4-7,15H,8-14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6451 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -3.99055	SlogP: 4.18631	Reactive groups: 0

Topological Properties
Globularity: 0.062479	Sterimol/B1: 3.42243	Sterimol/B2: 3.99424	Sterimol/B3: 5.62259
Sterimol/B4: 6.72736	Sterimol/L: 16.9491

Surface and Volume Properties
Accessible surface: 670.167	Positive charged surface: 484.007	Negative charged surface: 186.16	Volume: 384.875
Hydrophobic surface: 587.841	Hydrophilic surface: 82.326

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.