MMsINC Database Search


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MMsINC code: MMs02346838

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NC)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-15-13(16)14(10-6-3-7-11-14)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0421 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.43964	SlogP: 2.6345	Reactive groups: 0

Topological Properties
Globularity: 0.301287	Sterimol/B1: 2.08527	Sterimol/B2: 3.29948	Sterimol/B3: 3.98067
Sterimol/B4: 7.52752	Sterimol/L: 12.0475

Surface and Volume Properties
Accessible surface: 435.869	Positive charged surface: 314.881	Negative charged surface: 120.988	Volume: 232.375
Hydrophobic surface: 411.735	Hydrophilic surface: 24.134

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.