MMsINC Database Search


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MMsINC code: MMs01399605

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

o1c2c(cccc2)c(COCC)c1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H22N4O3/c1-2-26-14-16-15-6-3-4-7-17(15)27-18(16)19(25)23-10-12-24(13-11-23)20-21-8-5-9-22-20/h3-9H,2,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.053 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.84187	SlogP: 2.9881	Reactive groups: 0

Topological Properties
Globularity: 0.0960554	Sterimol/B1: 2.28558	Sterimol/B2: 2.44774	Sterimol/B3: 6.14403
Sterimol/B4: 10.4222	Sterimol/L: 16.4236

Surface and Volume Properties
Accessible surface: 653.348	Positive charged surface: 495.708	Negative charged surface: 151.947	Volume: 350.5
Hydrophobic surface: 561.671	Hydrophilic surface: 91.677

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.