MMsINC Database Search


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MMsINC code: MMs00324651

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O(C)c1ccc(cc1)CCC1CCNCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5674 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.69461	SlogP: 2.62737	Reactive groups: 0

Topological Properties
Globularity: 0.055873	Sterimol/B1: 3.03414	Sterimol/B2: 3.16018	Sterimol/B3: 3.54712
Sterimol/B4: 4.39637	Sterimol/L: 15.808

Surface and Volume Properties
Accessible surface: 475.07	Positive charged surface: 372.478	Negative charged surface: 102.592	Volume: 239.375
Hydrophobic surface: 436.597	Hydrophilic surface: 38.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00324652
ASINEX-ZINC04312788