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MMsINC code: MMs00842725

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(NCCC(C)C)c1cc2ncn(c2cc1)C1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.309 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -4.36006	SlogP: 4.0228	Reactive groups: 0

Topological Properties
Globularity: 0.0282792	Sterimol/B1: 2.58875	Sterimol/B2: 3.95216	Sterimol/B3: 4.23957
Sterimol/B4: 4.24294	Sterimol/L: 18.953

Surface and Volume Properties
Accessible surface: 582.712	Positive charged surface: 403.512	Negative charged surface: 179.2	Volume: 315.375
Hydrophobic surface: 469.611	Hydrophilic surface: 113.101

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.