MMsINC Database Search


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MMsINC code: MMs02364378

Type: Neutral
Formula: C₁₄H₂₃NO

SMILES:

O(C(CN(CC)CC)c1ccccc1)CC

InChI:

InChI=1/C14H23NO/c1-4-15(5-2)12-14(16-6-3)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4746 kcal/mol

Physical Properties
Molecular Weight: 221.344 g/mol	logS: -2.3806	SlogP: 3.2015	Reactive groups: 0

Topological Properties
Globularity: 0.188258	Sterimol/B1: 2.72448	Sterimol/B2: 4.61805	Sterimol/B3: 4.67358
Sterimol/B4: 5.62913	Sterimol/L: 13.1662

Surface and Volume Properties
Accessible surface: 488.135	Positive charged surface: 344.343	Negative charged surface: 143.792	Volume: 253.375
Hydrophobic surface: 419.353	Hydrophilic surface: 68.782

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

MMs02364379
NCID-ZINC01755493