MMsINC Database Search


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MMsINC code: MMs01164487

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(NCc1ccccc1)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C22H29N5O/c1-16-8-11-26(12-9-16)21-19-15-27(13-10-20(19)24-17(2)25-21)22(28)23-14-18-6-4-3-5-7-18/h3-7,16H,8-15H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3703 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -3.77412	SlogP: 3.82199	Reactive groups: 0

Topological Properties
Globularity: 0.161773	Sterimol/B1: 2.78482	Sterimol/B2: 5.17359	Sterimol/B3: 5.52662
Sterimol/B4: 8.30508	Sterimol/L: 15.2718

Surface and Volume Properties
Accessible surface: 669.932	Positive charged surface: 493.577	Negative charged surface: 176.356	Volume: 384
Hydrophobic surface: 572.628	Hydrophilic surface: 97.304

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.