MMsINC Database Search


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MMsINC code: MMs00734870

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O1CCCC1C(=O)N1CCN(CC1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H23N3O3/c24-19(18-9-4-14-26-18)22-10-12-23(13-11-22)20(25)21-17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8,18H,4,9-14H2,(H,21,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.174 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.11052	SlogP: 2.6949	Reactive groups: 0

Topological Properties
Globularity: 0.0354611	Sterimol/B1: 2.58535	Sterimol/B2: 3.1305	Sterimol/B3: 3.64529
Sterimol/B4: 7.68524	Sterimol/L: 18.1928

Surface and Volume Properties
Accessible surface: 608.284	Positive charged surface: 408.74	Negative charged surface: 189.287	Volume: 339.25
Hydrophobic surface: 535.621	Hydrophilic surface: 72.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.