MMsINC Database Search


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MMsINC code: MMs00703743

Type: Neutral
Formula: C₁₇H₂₉N₃O

SMILES:

O1CCN(CC1)CCNCc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H29N3O/c1-3-20(4-2)17-7-5-16(6-8-17)15-18-9-10-19-11-13-21-14-12-19/h5-8,18H,3-4,9-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0388 kcal/mol

Physical Properties
Molecular Weight: 291.439 g/mol	logS: -1.89658	SlogP: 2.221	Reactive groups: 0

Topological Properties
Globularity: 0.0520073	Sterimol/B1: 2.24772	Sterimol/B2: 3.50497	Sterimol/B3: 3.9693
Sterimol/B4: 6.67063	Sterimol/L: 18.0536

Surface and Volume Properties
Accessible surface: 601.398	Positive charged surface: 486.26	Negative charged surface: 115.139	Volume: 321.875
Hydrophobic surface: 505.792	Hydrophilic surface: 95.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00703744
CHEMBRIDGE-ZINC02181893