MMsINC Database Search


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MMsINC code: MMs01015821

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

O=C(NCCc1nc2c(n1CCCCC)cccc2)C(C)C

InChI:

InChI=1/C18H27N3O/c1-4-5-8-13-21-16-10-7-6-9-15(16)20-17(21)11-12-19-18(22)14(2)3/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8941 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -3.70833	SlogP: 3.80757	Reactive groups: 0

Topological Properties
Globularity: 0.0821443	Sterimol/B1: 2.03756	Sterimol/B2: 3.28665	Sterimol/B3: 3.68159
Sterimol/B4: 10.4992	Sterimol/L: 16.3143

Surface and Volume Properties
Accessible surface: 615.692	Positive charged surface: 428.902	Negative charged surface: 186.791	Volume: 325.375
Hydrophobic surface: 491.04	Hydrophilic surface: 124.652

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.