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MMsINC code: MMs00325238

Type: Neutral
Formula: C₂₁H₂₈N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCN(CC1)CCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3975 kcal/mol

Physical Properties
Molecular Weight: 396.495 g/mol	logS: -4.141	SlogP: 2.33782	Reactive groups: 0

Topological Properties
Globularity: 0.0912781	Sterimol/B1: 3.57475	Sterimol/B2: 3.95055	Sterimol/B3: 5.61127
Sterimol/B4: 7.31823	Sterimol/L: 16.5945

Surface and Volume Properties
Accessible surface: 634.197	Positive charged surface: 475.085	Negative charged surface: 159.112	Volume: 384.375
Hydrophobic surface: 473.488	Hydrophilic surface: 160.709

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

MMs00325239
ASINEX-ZINC04316494