MMsINC Database Search


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MMsINC code: MMs03134513

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

o1c(ccc1C)CNc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C20H19N3O/c1-15-11-12-17(24-15)13-21-20-22-18-9-5-6-10-19(18)23(20)14-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0577 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.69755	SlogP: 5.13092	Reactive groups: 0

Topological Properties
Globularity: 0.0752682	Sterimol/B1: 2.48449	Sterimol/B2: 4.46994	Sterimol/B3: 5.80793
Sterimol/B4: 6.03159	Sterimol/L: 15.8987

Surface and Volume Properties
Accessible surface: 604.053	Positive charged surface: 349.592	Negative charged surface: 254.461	Volume: 323.25
Hydrophobic surface: 546.461	Hydrophilic surface: 57.592

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