MMsINC Database Search


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MMsINC code: MMs00919594

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

Oc1ccccc1CNc1cc2ncn(c2cc1)C(C)C

InChI:

InChI=1/C17H19N3O/c1-12(2)20-11-19-15-9-14(7-8-16(15)20)18-10-13-5-3-4-6-17(13)21/h3-9,11-12,18,21H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0539 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.55542	SlogP: 4.2968	Reactive groups: 0

Topological Properties
Globularity: 0.0608323	Sterimol/B1: 2.2813	Sterimol/B2: 2.82495	Sterimol/B3: 4.76105
Sterimol/B4: 4.88797	Sterimol/L: 17.2385

Surface and Volume Properties
Accessible surface: 545.134	Positive charged surface: 348.156	Negative charged surface: 196.978	Volume: 286.5
Hydrophobic surface: 414.281	Hydrophilic surface: 130.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.