MMsINC Database Search


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MMsINC code: MMs01995017

Type: Neutral
Formula: C₁₅H₂₄N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)C)c1cc(ccc1)C

InChI:

InChI=1/C15H24N2O2/c1-13-4-3-5-15(10-13)19-12-14(18)11-17-8-6-16(2)7-9-17/h3-5,10,14,18H,6-9,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0335 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -1.65126	SlogP: 0.98212	Reactive groups: 0

Topological Properties
Globularity: 0.0321901	Sterimol/B1: 2.19508	Sterimol/B2: 3.36288	Sterimol/B3: 3.53185
Sterimol/B4: 5.68535	Sterimol/L: 18.1462

Surface and Volume Properties
Accessible surface: 553.415	Positive charged surface: 431.369	Negative charged surface: 122.046	Volume: 278.25
Hydrophobic surface: 500.93	Hydrophilic surface: 52.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01995018
IFLAB-ZINC02696103