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MMsINC code: MMs01963618

Type: Neutral
Formula: C₂₀H₂₉N₇O

SMILES:

O1CCN(CC1)CCn1c2ncnc(NCCCn3ccnc3)c2c(C)c1C

InChI:

InChI=1/C20H29N7O/c1-16-17(2)27(9-8-25-10-12-28-13-11-25)20-18(16)19(23-14-24-20)22-4-3-6-26-7-5-21-15-26/h5,7,14-15H,3-4,6,8-13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.564 kcal/mol

Physical Properties
Molecular Weight: 383.5 g/mol	logS: -2.974	SlogP: 2.61184	Reactive groups: 0

Topological Properties
Globularity: 0.033684	Sterimol/B1: 2.70586	Sterimol/B2: 3.43807	Sterimol/B3: 3.81893
Sterimol/B4: 7.59025	Sterimol/L: 21.5247

Surface and Volume Properties
Accessible surface: 694.598	Positive charged surface: 572.174	Negative charged surface: 116.618	Volume: 386.5
Hydrophobic surface: 575.303	Hydrophilic surface: 119.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01963619
IBS-ZINC06664386