MMsINC Database Search


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MMsINC code: MMs01691072

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N(CC)c2c3c(ccc2)cccc3)C(=O)NC1(CC)C

InChI:

InChI=1/C20H23N3O3/c1-4-20(3)18(25)23(19(26)21-20)13-17(24)22(5-2)16-12-8-10-14-9-6-7-11-15(14)16/h6-12H,4-5,13H2,1-3H3,(H,21,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3921 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.98621	SlogP: 2.9132	Reactive groups: 0

Topological Properties
Globularity: 0.172305	Sterimol/B1: 2.57439	Sterimol/B2: 4.63026	Sterimol/B3: 5.31274
Sterimol/B4: 7.22589	Sterimol/L: 14.7846

Surface and Volume Properties
Accessible surface: 596.059	Positive charged surface: 353.897	Negative charged surface: 234.928	Volume: 344.875
Hydrophobic surface: 432.937	Hydrophilic surface: 163.122

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.