MMsINC Database Search


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MMsINC code: MMs00711750

Type: Neutral
Formula: C₁₇H₃₀N₂

SMILES:

N(CC(C)c1ccccc1)(CCN(CC)CC)CC

InChI:

InChI=1/C17H30N2/c1-5-18(6-2)13-14-19(7-3)15-16(4)17-11-9-8-10-12-17/h8-12,16H,5-7,13-15H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.493 kcal/mol

Physical Properties
Molecular Weight: 262.441 g/mol	logS: -2.39909	SlogP: 3.4538	Reactive groups: 0

Topological Properties
Globularity: 0.0803255	Sterimol/B1: 2.53262	Sterimol/B2: 2.55376	Sterimol/B3: 5.01529
Sterimol/B4: 7.53466	Sterimol/L: 15.9245

Surface and Volume Properties
Accessible surface: 567.274	Positive charged surface: 406.773	Negative charged surface: 160.5	Volume: 307.75
Hydrophobic surface: 486.786	Hydrophilic surface: 80.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00711751
CHEMBRIDGE-ZINC02498441