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MMsINC code: MMs00971558

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCCN1CCN(CC1)C)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.087 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -2.78123	SlogP: 2.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0179535	Sterimol/B1: 2.96466	Sterimol/B2: 3.54096	Sterimol/B3: 4.56148
Sterimol/B4: 6.44507	Sterimol/L: 20.9038

Surface and Volume Properties
Accessible surface: 688.455	Positive charged surface: 529.178	Negative charged surface: 159.278	Volume: 392.625
Hydrophobic surface: 589.735	Hydrophilic surface: 98.72

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

MMs00971559
CHEMDIV-ZINC04938757