MMsINC Database Search


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MMsINC code: MMs01749282

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cc2c(nc(nc2N2CCCC2)-c2ccccc2)cc1OC

InChI:

InChI=1/C20H21N3O2/c1-24-17-12-15-16(13-18(17)25-2)21-19(14-8-4-3-5-9-14)22-20(15)23-10-6-7-11-23/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.875 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.71189	SlogP: 3.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0497918	Sterimol/B1: 3.28892	Sterimol/B2: 3.46811	Sterimol/B3: 4.98385
Sterimol/B4: 7.58079	Sterimol/L: 15.3501

Surface and Volume Properties
Accessible surface: 602.634	Positive charged surface: 443.866	Negative charged surface: 148.222	Volume: 330.375
Hydrophobic surface: 546.884	Hydrophilic surface: 55.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.