MMsINC Database Search


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MMsINC code: MMs00924594

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)NCCN(CC)CC)CC

InChI:

InChI=1/C19H27N3O3/c1-4-21(5-2)12-11-20-17(23)13-15-14-9-7-8-10-16(14)22(6-3)18(15)19(24)25/h7-10H,4-6,11-13H2,1-3H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8906 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -2.77823	SlogP: 2.62627	Reactive groups: 0

Topological Properties
Globularity: 0.0580795	Sterimol/B1: 3.8466	Sterimol/B2: 3.88491	Sterimol/B3: 4.02029
Sterimol/B4: 7.63623	Sterimol/L: 17.2882

Surface and Volume Properties
Accessible surface: 640.194	Positive charged surface: 451.285	Negative charged surface: 185.182	Volume: 351.375
Hydrophobic surface: 465.249	Hydrophilic surface: 174.945

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.