MMsINC Database Search


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MMsINC code: MMs00855272

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

Oc1ccc2c(cccc2)c1CNc1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C21H21N3O/c1-14(2)24-19-10-6-5-9-18(19)23-21(24)22-13-17-16-8-4-3-7-15(16)11-12-20(17)25/h3-12,14,25H,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6807 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -6.03504	SlogP: 5.45	Reactive groups: 0

Topological Properties
Globularity: 0.174929	Sterimol/B1: 2.27062	Sterimol/B2: 4.06998	Sterimol/B3: 5.58135
Sterimol/B4: 6.96514	Sterimol/L: 16.1423

Surface and Volume Properties
Accessible surface: 591.719	Positive charged surface: 341.446	Negative charged surface: 240.234	Volume: 332.75
Hydrophobic surface: 489.448	Hydrophilic surface: 102.271

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.