MMsINC Database Search


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MMsINC code: MMs01678072

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O(C)c1ccc(cc1)CN1CCCC1

InChI:

InChI=1/C12H17NO/c1-14-12-6-4-11(5-7-12)10-13-8-2-3-9-13/h4-7H,2-3,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3791 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.85909	SlogP: 2.5574	Reactive groups: 0

Topological Properties
Globularity: 0.0901493	Sterimol/B1: 2.81467	Sterimol/B2: 3.57913	Sterimol/B3: 4.01882
Sterimol/B4: 4.21624	Sterimol/L: 14.179

Surface and Volume Properties
Accessible surface: 426.613	Positive charged surface: 333.189	Negative charged surface: 93.4244	Volume: 206.5
Hydrophobic surface: 407.407	Hydrophilic surface: 19.206

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

MMs01678073
ENAMINE-ZINC06585672