MMsINC Database Search


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MMsINC code: MMs00245081

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O3/c1-13-8-9-20-19(21-13)23-10-4-5-14(12-23)18(24)22-16-11-15(25-2)6-7-17(16)26-3/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.174 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -3.53633	SlogP: 2.65732	Reactive groups: 0

Topological Properties
Globularity: 0.0264222	Sterimol/B1: 3.07354	Sterimol/B2: 3.16044	Sterimol/B3: 4.96355
Sterimol/B4: 6.61331	Sterimol/L: 18.6599

Surface and Volume Properties
Accessible surface: 650.267	Positive charged surface: 516.779	Negative charged surface: 133.488	Volume: 346.625
Hydrophobic surface: 577.833	Hydrophilic surface: 72.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.