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MMsINC code: MMs02696782

Type: Neutral
Formula: C₁₈H₂₇N₃

SMILES:

n1c2c(n(C(CCC)C)c1NC1CCCCC1)cccc2

InChI:

InChI=1/C18H27N3/c1-3-9-14(2)21-17-13-8-7-12-16(17)20-18(21)19-15-10-5-4-6-11-15/h7-8,12-15H,3-6,9-11H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4615 kcal/mol

Physical Properties
Molecular Weight: 285.435 g/mol	logS: -4.93934	SlogP: 5.2375	Reactive groups: 0

Topological Properties
Globularity: 0.0953177	Sterimol/B1: 2.44293	Sterimol/B2: 2.47552	Sterimol/B3: 5.21366
Sterimol/B4: 9.73867	Sterimol/L: 14.7614

Surface and Volume Properties
Accessible surface: 572.157	Positive charged surface: 409.279	Negative charged surface: 162.878	Volume: 309.875
Hydrophobic surface: 501.039	Hydrophilic surface: 71.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02696783
PUBCHEM-ZINC00513084