MMsINC Database Search


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MMsINC code: MMs00771385

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCC(C)C)CCCc1ccccc1

InChI:

InChI=1/C14H21NO/c1-12(2)11-15-14(16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5041 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.72037	SlogP: 2.78147	Reactive groups: 0

Topological Properties
Globularity: 0.0493607	Sterimol/B1: 2.65456	Sterimol/B2: 2.86482	Sterimol/B3: 4.03577
Sterimol/B4: 4.41324	Sterimol/L: 17.068

Surface and Volume Properties
Accessible surface: 508.473	Positive charged surface: 345.935	Negative charged surface: 162.538	Volume: 247.125
Hydrophobic surface: 425.052	Hydrophilic surface: 83.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.