MMsINC Database Search


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MMsINC code: MMs00105452

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(CCNc2c3c(ccc2)cccc3)C(=Nc2c1cccc2)C

InChI:

InChI=1/C21H19N3O/c1-15-23-20-11-5-4-10-18(20)21(25)24(15)14-13-22-19-12-6-8-16-7-2-3-9-17(16)19/h2-12,22H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5373 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.5615	SlogP: 4.4576	Reactive groups: 0

Topological Properties
Globularity: 0.0789943	Sterimol/B1: 2.36158	Sterimol/B2: 2.3983	Sterimol/B3: 5.89805
Sterimol/B4: 6.82555	Sterimol/L: 18.4471

Surface and Volume Properties
Accessible surface: 589.001	Positive charged surface: 332.795	Negative charged surface: 244.27	Volume: 324.5
Hydrophobic surface: 532.97	Hydrophilic surface: 56.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.