MMsINC Database Search


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MMsINC code: MMs02847357

Type: Neutral
Formula: C₁₄H₂₅NO

SMILES:

O=CNC1CCC(CC1)CC1CCCCC1

InChI:

InChI=1/C14H25NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h11-14H,1-10H2,(H,15,16)/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1191 kcal/mol

Physical Properties
Molecular Weight: 223.36 g/mol	logS: -4.63503	SlogP: 3.2616	Reactive groups: 0

Topological Properties
Globularity: 0.108643	Sterimol/B1: 2.94329	Sterimol/B2: 3.14013	Sterimol/B3: 3.88402
Sterimol/B4: 4.62124	Sterimol/L: 14.722

Surface and Volume Properties
Accessible surface: 464.137	Positive charged surface: 377.389	Negative charged surface: 86.7474	Volume: 247.75
Hydrophobic surface: 383.631	Hydrophilic surface: 80.506

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.