MMsINC Database Search


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MMsINC code: MMs01749722

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O(CC)c1cc2c3ncnc(N4CC(CC(C4)C)C)c3[nH]c2cc1

InChI:

InChI=1/C19H24N4O/c1-4-24-14-5-6-16-15(8-14)17-18(22-16)19(21-11-20-17)23-9-12(2)7-13(3)10-23/h5-6,8,11-13,22H,4,7,9-10H2,1-3H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4218 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.16707	SlogP: 3.9921	Reactive groups: 0

Topological Properties
Globularity: 0.0239448	Sterimol/B1: 2.99456	Sterimol/B2: 3.28614	Sterimol/B3: 4.6728
Sterimol/B4: 5.83832	Sterimol/L: 18.95

Surface and Volume Properties
Accessible surface: 589.212	Positive charged surface: 427.153	Negative charged surface: 156.119	Volume: 325.25
Hydrophobic surface: 444.023	Hydrophilic surface: 145.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.