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MMsINC code: MMs03134419

Type: Neutral
Formula: C₁₇H₂₇N₃O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)C(N)CCC

InChI:

InChI=1/C17H27N3O/c1-2-6-16(18)17(21)19-15-9-11-20(12-10-15)13-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13,18H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7021 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -2.71684	SlogP: 2.161	Reactive groups: 0

Topological Properties
Globularity: 0.0771831	Sterimol/B1: 2.52718	Sterimol/B2: 2.8674	Sterimol/B3: 4.47242
Sterimol/B4: 7.05608	Sterimol/L: 16.2206

Surface and Volume Properties
Accessible surface: 588.395	Positive charged surface: 425.88	Negative charged surface: 162.516	Volume: 309.5
Hydrophobic surface: 469.187	Hydrophilic surface: 119.208

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03134420
PUBCHEM-ZINC04561857