MMsINC Database Search


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MMsINC code: MMs00823248

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(C)c1ccc(cc1)C(CCN)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-18-15-9-7-14(8-10-15)16(11-12-17)13-5-3-2-4-6-13/h2-10,16H,11-12,17H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9391 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.00588	SlogP: 3.1759	Reactive groups: 0

Topological Properties
Globularity: 0.163204	Sterimol/B1: 3.71396	Sterimol/B2: 4.18065	Sterimol/B3: 5.21278
Sterimol/B4: 5.42603	Sterimol/L: 13.6762

Surface and Volume Properties
Accessible surface: 495.87	Positive charged surface: 343.091	Negative charged surface: 152.778	Volume: 259.25
Hydrophobic surface: 418.029	Hydrophilic surface: 77.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00823249
CHEMBRIDGE-ZINC04991403