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MMsINC code: MMs02039902

Type: Neutral
Formula: C₂₁H₂₈N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCC)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H28N6O2/c1-3-4-10-27-17-18(24(2)21(29)23-19(17)28)22-20(27)26-13-11-25(12-14-26)15-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3,(H,23,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.131 kcal/mol

Physical Properties
Molecular Weight: 396.495 g/mol	logS: -4.1823	SlogP: 2.8378	Reactive groups: 0

Topological Properties
Globularity: 0.111878	Sterimol/B1: 2.53318	Sterimol/B2: 2.99571	Sterimol/B3: 5.7485
Sterimol/B4: 11.3114	Sterimol/L: 16.8297

Surface and Volume Properties
Accessible surface: 676.649	Positive charged surface: 509.512	Negative charged surface: 167.136	Volume: 387.125
Hydrophobic surface: 509.757	Hydrophilic surface: 166.892

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

MMs02039903
IFLAB-ZINC04316411