MMsINC Database Search


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MMsINC code: MMs00731456

Type: Neutral
Formula: C₁₆H₂₆N₂O₃

SMILES:

O(C)c1ccc(cc1)CN1CCN(CC1)CCOCCO

InChI:

InChI=1/C16H26N2O3/c1-20-16-4-2-15(3-5-16)14-18-8-6-17(7-9-18)10-12-21-13-11-19/h2-5,19H,6-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.891 kcal/mol

Physical Properties
Molecular Weight: 294.395 g/mol	logS: -1.29354	SlogP: 1.0881	Reactive groups: 0

Topological Properties
Globularity: 0.0884522	Sterimol/B1: 1.97508	Sterimol/B2: 3.45927	Sterimol/B3: 4.28476
Sterimol/B4: 7.47836	Sterimol/L: 17.1658

Surface and Volume Properties
Accessible surface: 593.457	Positive charged surface: 498.328	Negative charged surface: 95.1297	Volume: 305.375
Hydrophobic surface: 519.983	Hydrophilic surface: 73.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00731457
CHEMBRIDGE-ZINC02874837