MMsINC Database Search


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MMsINC code: MMs01778710

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CCCC)cccc2

InChI:

InChI=1/C20H21N3O2/c1-2-3-11-23(20(25)16-8-6-10-21-13-16)14-17-12-15-7-4-5-9-18(15)22-19(17)24/h4-10,12-13H,2-3,11,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1151 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.84532	SlogP: 3.3596	Reactive groups: 0

Topological Properties
Globularity: 0.0843711	Sterimol/B1: 2.30427	Sterimol/B2: 3.63334	Sterimol/B3: 3.88027
Sterimol/B4: 8.78242	Sterimol/L: 15.5263

Surface and Volume Properties
Accessible surface: 586.01	Positive charged surface: 391.643	Negative charged surface: 194.367	Volume: 331
Hydrophobic surface: 461.398	Hydrophilic surface: 124.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.