MMsINC Database Search


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MMsINC code: MMs00415114

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

O(C)c1cc(NC(=O)C2CCCN(C2)c2nc(ccn2)C)ccc1OC

InChI:

InChI=1/C19H24N4O3/c1-13-8-9-20-19(21-13)23-10-4-5-14(12-23)18(24)22-15-6-7-16(25-2)17(11-15)26-3/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.171 kcal/mol

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

Topological Properties
Globularity: 0.0867689	Sterimol/B1: 3.45231	Sterimol/B2: 4.16708	Sterimol/B3: 4.54961
Sterimol/B4: 6.69992	Sterimol/L: 19.0926

Surface and Volume Properties
Accessible surface: 647.917	Positive charged surface: 517.287	Negative charged surface: 130.63	Volume: 343.875
Hydrophobic surface: 574.867	Hydrophilic surface: 73.05

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.