MMsINC Database Search


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MMsINC code: MMs01130928

Type: Neutral
Formula: C₂₂H₃₀N₄O₃

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)N1CC(N(CC1)C(=O)CC(C)(C)C)C

InChI:

InChI=1/C22H30N4O3/c1-15-8-6-7-9-17(15)21-23-18(24-29-21)12-19(27)25-10-11-26(16(2)14-25)20(28)13-22(3,4)5/h6-9,16H,10-14H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.386 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -6.05668	SlogP: 3.08299	Reactive groups: 0

Topological Properties
Globularity: 0.0459863	Sterimol/B1: 2.41961	Sterimol/B2: 3.689	Sterimol/B3: 4.44529
Sterimol/B4: 6.5723	Sterimol/L: 21.0458

Surface and Volume Properties
Accessible surface: 697.421	Positive charged surface: 466.027	Negative charged surface: 231.394	Volume: 394.5
Hydrophobic surface: 543.598	Hydrophilic surface: 153.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.