MMsINC Database Search


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MMsINC code: MMs03278271

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O1C(C)C(CN=C1c1ccccc1)CCCC

InChI:

InChI=1/C15H21NO/c1-3-4-8-14-11-16-15(17-12(14)2)13-9-6-5-7-10-13/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2506 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -4.28663	SlogP: 3.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0322121	Sterimol/B1: 2.57095	Sterimol/B2: 2.99921	Sterimol/B3: 3.48751
Sterimol/B4: 6.34885	Sterimol/L: 16.6652

Surface and Volume Properties
Accessible surface: 500.002	Positive charged surface: 348.271	Negative charged surface: 151.731	Volume: 253.75
Hydrophobic surface: 437.489	Hydrophilic surface: 62.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.