MMsINC Database Search


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MMsINC code: MMs02938454

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(N(CC)c1ccccc1C)CCCC

InChI:

InChI=1/C14H21NO/c1-4-6-11-14(16)15(5-2)13-10-8-7-9-12(13)3/h7-10H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6608 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.20823	SlogP: 3.53812	Reactive groups: 0

Topological Properties
Globularity: 0.154822	Sterimol/B1: 3.00107	Sterimol/B2: 3.66198	Sterimol/B3: 4.68595
Sterimol/B4: 6.09463	Sterimol/L: 14.6796

Surface and Volume Properties
Accessible surface: 480.678	Positive charged surface: 322.11	Negative charged surface: 158.568	Volume: 246.375
Hydrophobic surface: 417.269	Hydrophilic surface: 63.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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.