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MMsINC code: MMs01148746

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O(CC(=O)N1Cc2c(nc(nc2N2CCN(CC2)C)C)CC1)c1ccccc1

InChI:

InChI=1/C21H27N5O2/c1-16-22-19-8-9-26(20(27)15-28-17-6-4-3-5-7-17)14-18(19)21(23-16)25-12-10-24(2)11-13-25/h3-7H,8-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.155 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -2.78708	SlogP: 1.76689	Reactive groups: 0

Topological Properties
Globularity: 0.0505861	Sterimol/B1: 2.40334	Sterimol/B2: 2.57203	Sterimol/B3: 4.885
Sterimol/B4: 10.0055	Sterimol/L: 19.0627

Surface and Volume Properties
Accessible surface: 683.147	Positive charged surface: 513.57	Negative charged surface: 169.577	Volume: 376.75
Hydrophobic surface: 602.919	Hydrophilic surface: 80.228

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01148747
COMGENEX-ZINC04574281