MMsINC Database Search


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MMsINC code: MMs00463632

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)CCCOC(C)C

InChI:

InChI=1/C21H27N3O3/c1-14(2)27-12-6-10-23-13-18(25)24-11-9-16-15-7-4-5-8-17(15)22-19(16)21(24,3)20(23)26/h4-5,7-8,14,22H,6,9-13H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.952 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -3.59317	SlogP: 2.73657	Reactive groups: 0

Topological Properties
Globularity: 0.0594482	Sterimol/B1: 2.68776	Sterimol/B2: 5.04761	Sterimol/B3: 5.65702
Sterimol/B4: 5.72883	Sterimol/L: 18.8623

Surface and Volume Properties
Accessible surface: 645.493	Positive charged surface: 445.151	Negative charged surface: 195.265	Volume: 365.625
Hydrophobic surface: 511.109	Hydrophilic surface: 134.384

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.