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MMsINC code: MMs00319225

Type: Neutral
Formula: C₂₂H₃₀N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CCN(CC1)CCO)C

InChI:

InChI=1/C22H30N6O3/c1-24-19-18(20(30)25(2)22(24)31)28(10-6-9-17-7-4-3-5-8-17)21(23-19)27-13-11-26(12-14-27)15-16-29/h3-5,7-8,29H,6,9-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2261 kcal/mol

Physical Properties
Molecular Weight: 426.521 g/mol	logS: -3.09281	SlogP: 1.53837	Reactive groups: 0

Topological Properties
Globularity: 0.117953	Sterimol/B1: 2.4423	Sterimol/B2: 2.54738	Sterimol/B3: 5.29494
Sterimol/B4: 13.1036	Sterimol/L: 15.914

Surface and Volume Properties
Accessible surface: 724.197	Positive charged surface: 571.351	Negative charged surface: 152.846	Volume: 413.125
Hydrophobic surface: 584.842	Hydrophilic surface: 139.355

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

MMs00319226
ASINEX-ZINC04225866