MMsINC Database Search


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MMsINC code: MMs01889636

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OC1(CC(N(C)C(C1)C)C)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-11-9-14(16,10-12(2)15(11)3)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0299 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.26059	SlogP: 2.6883	Reactive groups: 0

Topological Properties
Globularity: 0.180214	Sterimol/B1: 2.31839	Sterimol/B2: 2.37214	Sterimol/B3: 4.99868
Sterimol/B4: 6.22017	Sterimol/L: 12.8795

Surface and Volume Properties
Accessible surface: 433.464	Positive charged surface: 302.93	Negative charged surface: 130.535	Volume: 236.75
Hydrophobic surface: 376.194	Hydrophilic surface: 57.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01889637
IBS-ZINC04728786