MMsINC Database Search


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MMsINC code: MMs00414843

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O3/c1-13-6-9-20-19(21-13)23-10-7-14(8-11-23)18(24)22-16-5-4-15(25-2)12-17(16)26-3/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.699 kcal/mol

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

Topological Properties
Globularity: 0.0240159	Sterimol/B1: 2.53629	Sterimol/B2: 3.94624	Sterimol/B3: 4.18336
Sterimol/B4: 6.39181	Sterimol/L: 20.1096

Surface and Volume Properties
Accessible surface: 643.954	Positive charged surface: 516.694	Negative charged surface: 127.26	Volume: 344.75
Hydrophobic surface: 567.861	Hydrophilic surface: 76.093

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: no related molecules available.