MMsINC Database Search


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MMsINC code: MMs00895521

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C21H27N3O3/c25-20(23-10-8-21(9-11-23)26-12-13-27-21)16-6-7-19-18(14-16)22-15-24(19)17-4-2-1-3-5-17/h6-7,14-15,17H,1-5,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8155 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -4.25233	SlogP: 3.6161	Reactive groups: 0

Topological Properties
Globularity: 0.0483389	Sterimol/B1: 3.00704	Sterimol/B2: 3.02767	Sterimol/B3: 4.48256
Sterimol/B4: 6.2022	Sterimol/L: 19.0559

Surface and Volume Properties
Accessible surface: 629.152	Positive charged surface: 476.936	Negative charged surface: 152.216	Volume: 360
Hydrophobic surface: 555.502	Hydrophilic surface: 73.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.