MMsINC Database Search


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MMsINC code: MMs00318688

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

O=C(NC1CCCCC1)c1cccnc1N1CCC(CC1)C

InChI:

InChI=1/C18H27N3O/c1-14-9-12-21(13-10-14)17-16(8-5-11-19-17)18(22)20-15-6-3-2-4-7-15/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5647 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -3.25205	SlogP: 3.3804	Reactive groups: 0

Topological Properties
Globularity: 0.0916717	Sterimol/B1: 2.09765	Sterimol/B2: 3.54682	Sterimol/B3: 3.7531
Sterimol/B4: 9.82662	Sterimol/L: 14.3466

Surface and Volume Properties
Accessible surface: 573.399	Positive charged surface: 460.502	Negative charged surface: 112.897	Volume: 315.125
Hydrophobic surface: 522.041	Hydrophilic surface: 51.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.