MMsINC Database Search


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MMsINC code: MMs01145817

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1)c1ccccc1C

InChI:

InChI=1/C22H29N5O/c1-4-25-11-13-26(14-12-25)21-19-15-27(10-9-20(19)23-17(3)24-21)22(28)18-8-6-5-7-16(18)2/h5-8H,4,9-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.769 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -3.51139	SlogP: 2.70021	Reactive groups: 0

Topological Properties
Globularity: 0.0598353	Sterimol/B1: 2.44017	Sterimol/B2: 3.11377	Sterimol/B3: 4.70827
Sterimol/B4: 9.54778	Sterimol/L: 18.1626

Surface and Volume Properties
Accessible surface: 663.105	Positive charged surface: 490.213	Negative charged surface: 172.893	Volume: 382.875
Hydrophobic surface: 584.214	Hydrophilic surface: 78.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01145818
COMGENEX-ZINC04528291