MMsINC Database Search


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MMsINC code: MMs00788375

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCn1c2c(nc1CCNC=O)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C20H23N3O2/c1-2-16-7-9-17(10-8-16)25-14-13-23-19-6-4-3-5-18(19)22-20(23)11-12-21-15-24/h3-10,15H,2,11-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3045 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.46815	SlogP: 3.23254	Reactive groups: 0

Topological Properties
Globularity: 0.101833	Sterimol/B1: 2.70874	Sterimol/B2: 4.64837	Sterimol/B3: 5.40626
Sterimol/B4: 8.86944	Sterimol/L: 16.4282

Surface and Volume Properties
Accessible surface: 641.342	Positive charged surface: 418.179	Negative charged surface: 223.163	Volume: 341.875
Hydrophobic surface: 501.238	Hydrophilic surface: 140.104

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.