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MMsINC code: MMs03812823

Type: Neutral
Formula: C₁₇H₂₇N₃O

SMILES:

O=C(N(CCc1ccccc1)C1CCN(CC1)C)NCC

InChI:

InChI=1/C17H27N3O/c1-3-18-17(21)20(16-10-12-19(2)13-11-16)14-9-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5318 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -2.10519	SlogP: 2.35477	Reactive groups: 0

Topological Properties
Globularity: 0.0764032	Sterimol/B1: 2.56167	Sterimol/B2: 3.60537	Sterimol/B3: 3.73434
Sterimol/B4: 10.4498	Sterimol/L: 15.6302

Surface and Volume Properties
Accessible surface: 571.148	Positive charged surface: 436.578	Negative charged surface: 134.57	Volume: 310.875
Hydrophobic surface: 529.015	Hydrophilic surface: 42.133

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

MMs03812824
PUBCHEM-ZINC06594408