MMsINC Database Search


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MMsINC code: MMs00287395

Type: Neutral
Formula: C₁₅H₂₅NO

SMILES:

O(CCCCCC)c1ccccc1CNCC

InChI:

InChI=1/C15H25NO/c1-3-5-6-9-12-17-15-11-8-7-10-14(15)13-16-4-2/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5534 kcal/mol

Physical Properties
Molecular Weight: 235.371 g/mol	logS: -3.57761	SlogP: 4.0216	Reactive groups: 0

Topological Properties
Globularity: 0.042541	Sterimol/B1: 3.06568	Sterimol/B2: 3.17115	Sterimol/B3: 5.34077
Sterimol/B4: 6.91749	Sterimol/L: 15.6403

Surface and Volume Properties
Accessible surface: 549.811	Positive charged surface: 409.413	Negative charged surface: 140.398	Volume: 272.125
Hydrophobic surface: 486.064	Hydrophilic surface: 63.747

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

MMs00287396
ASINEX-ZINC03159992