MMsINC Database Search


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MMsINC code: MMs01185041

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC)C

InChI:

InChI=1/C18H25N3O/c1-6-20(16(5)22)12-18-19-7-8-21(18)11-17-14(3)9-13(2)10-15(17)4/h7-10H,6,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3044 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -3.2793	SlogP: 3.75786	Reactive groups: 0

Topological Properties
Globularity: 0.169217	Sterimol/B1: 2.25994	Sterimol/B2: 4.394	Sterimol/B3: 4.90334
Sterimol/B4: 7.79055	Sterimol/L: 15.554

Surface and Volume Properties
Accessible surface: 560.896	Positive charged surface: 377.634	Negative charged surface: 183.262	Volume: 318.5
Hydrophobic surface: 478.848	Hydrophilic surface: 82.048

Pharmacophoric Properties
Hydrogen bond donors: 0	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.