MMsINC Database Search


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MMsINC code: MMs02661630

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NC(Cc1ccccc1)C)C1CCC1

InChI:

InChI=1/C14H19NO/c1-11(10-12-6-3-2-4-7-12)15-14(16)13-8-5-9-13/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6102 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.74377	SlogP: 2.53387	Reactive groups: 0

Topological Properties
Globularity: 0.131642	Sterimol/B1: 2.27027	Sterimol/B2: 3.43125	Sterimol/B3: 3.4639
Sterimol/B4: 7.44786	Sterimol/L: 13.0003

Surface and Volume Properties
Accessible surface: 461.234	Positive charged surface: 182.632	Negative charged surface: 119.774	Volume: 236.75
Hydrophobic surface: 416.623	Hydrophilic surface: 44.611

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

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.