MMsINC Database Search


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MMsINC code: MMs03641359

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ncc(cc1)-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C20H23N3O3/c1-12-6-8-15(20(24)25)17-14(5-3-4-10-21)19(23-18(12)17)13-7-9-16(26-2)22-11-13/h6-9,11,23H,3-5,10,21H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5168 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.43326	SlogP: 3.52649	Reactive groups: 0

Topological Properties
Globularity: 0.117009	Sterimol/B1: 2.12233	Sterimol/B2: 2.86767	Sterimol/B3: 4.55404
Sterimol/B4: 11.0542	Sterimol/L: 15.8385

Surface and Volume Properties
Accessible surface: 627.483	Positive charged surface: 458.702	Negative charged surface: 164.496	Volume: 344.75
Hydrophobic surface: 453.51	Hydrophilic surface: 173.973

Pharmacophoric Properties
Hydrogen bond donors: 4	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.