MMsINC Database Search


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MMsINC code: MMs01009798

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O(C(=O)c1ccc(NC(=O)C2CCCN(C2)c2nccnc2)cc1)CC

InChI:

InChI=1/C19H22N4O3/c1-2-26-19(25)14-5-7-16(8-6-14)22-18(24)15-4-3-11-23(13-15)17-12-20-9-10-21-17/h5-10,12,15H,2-4,11,13H2,1H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.412 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -2.1215	SlogP: 2.5084	Reactive groups: 0

Topological Properties
Globularity: 0.0396419	Sterimol/B1: 3.09891	Sterimol/B2: 4.50539	Sterimol/B3: 5.00448
Sterimol/B4: 5.86918	Sterimol/L: 19.8673

Surface and Volume Properties
Accessible surface: 635.769	Positive charged surface: 478.345	Negative charged surface: 157.423	Volume: 339.125
Hydrophobic surface: 506.325	Hydrophilic surface: 129.444

Pharmacophoric Properties
Hydrogen bond donors: 1	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.