MMsINC Database Search


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MMsINC code: MMs00135165

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1C)CC

InChI:

InChI=1/C20H19N3O2/c1-3-23-17-11-7-5-8-13(17)15(20(23)25)12-18-21-16-10-6-4-9-14(16)19(24)22(18)2/h4-11,15H,3,12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4057 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.24346	SlogP: 3.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0884909	Sterimol/B1: 2.29658	Sterimol/B2: 3.21997	Sterimol/B3: 3.99751
Sterimol/B4: 8.60555	Sterimol/L: 15.7033

Surface and Volume Properties
Accessible surface: 564.637	Positive charged surface: 372.82	Negative charged surface: 191.817	Volume: 323.75
Hydrophobic surface: 482.674	Hydrophilic surface: 81.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.