MMsINC Database Search


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MMsINC code: MMs01122889

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(NC(C(C)C)C)c1n(nc(c1)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C18H25N3O/c1-11(2)14(5)19-18(22)17-10-16(20-21(17)6)15-8-7-12(3)13(4)9-15/h7-11,14H,1-6H3,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4784 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -4.41496	SlogP: 3.83744	Reactive groups: 0

Topological Properties
Globularity: 0.0255823	Sterimol/B1: 2.60987	Sterimol/B2: 3.29395	Sterimol/B3: 3.31257
Sterimol/B4: 8.11987	Sterimol/L: 16.9611

Surface and Volume Properties
Accessible surface: 592.888	Positive charged surface: 391.658	Negative charged surface: 201.231	Volume: 318.625
Hydrophobic surface: 482.942	Hydrophilic surface: 109.946

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