MMsINC Database Search


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MMsINC code: MMs01793098

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O1c2c(OC1)cc1c(C(Nc3ncccc3)N(CC1)C)c2OC

InChI:

InChI=1/C17H19N3O3/c1-20-8-6-11-9-12-15(23-10-22-12)16(21-2)14(11)17(20)19-13-5-3-4-7-18-13/h3-5,7,9,17H,6,8,10H2,1-2H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9705 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -1.97033	SlogP: 2.51297	Reactive groups: 0

Topological Properties
Globularity: 0.0984508	Sterimol/B1: 2.94727	Sterimol/B2: 2.96467	Sterimol/B3: 3.69264
Sterimol/B4: 7.30642	Sterimol/L: 13.9459

Surface and Volume Properties
Accessible surface: 510.527	Positive charged surface: 403.667	Negative charged surface: 106.86	Volume: 295.625
Hydrophobic surface: 423.265	Hydrophilic surface: 87.262

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.