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MMsINC code: MMs00875587

Type: Neutral
Formula: C₂₂H₃₀N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCO)CN1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H30N6O3/c1-24-20-19(21(30)25(2)22(24)31)28(9-6-14-29)18(23-20)16-27-12-10-26(11-13-27)15-17-7-4-3-5-8-17/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)=49.3781 kcal/mol

Physical Properties
Molecular Weight: 426.521 g/mol	logS: -2.20546	SlogP: 2.0243	Reactive groups: 0

Topological Properties
Globularity: 0.112866	Sterimol/B1: 2.22134	Sterimol/B2: 3.45656	Sterimol/B3: 5.07398
Sterimol/B4: 10.5829	Sterimol/L: 17.9982

Surface and Volume Properties
Accessible surface: 710.677	Positive charged surface: 556.859	Negative charged surface: 153.819	Volume: 413.75
Hydrophobic surface: 564.423	Hydrophilic surface: 146.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00875588
CHEMDIV-ZINC02438391