MMsINC Database Search


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MMsINC code: MMs00966340

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N(C(Nc2ccc(cc2)C)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C20H17N3O/c1-14-9-11-15(12-10-14)22-19-16-6-2-3-7-17(16)20(24)23(19)18-8-4-5-13-21-18/h2-13,19,22H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2857 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.36985	SlogP: 4.25662	Reactive groups: 0

Topological Properties
Globularity: 0.0777901	Sterimol/B1: 3.18168	Sterimol/B2: 3.24141	Sterimol/B3: 4.25089
Sterimol/B4: 8.87944	Sterimol/L: 14.8102

Surface and Volume Properties
Accessible surface: 550.785	Positive charged surface: 336.063	Negative charged surface: 214.722	Volume: 311.125
Hydrophobic surface: 484.758	Hydrophilic surface: 66.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.