MMsINC Database Search


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MMsINC code: MMs02874216

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(N=C=O)Cc1ccccc1-c1ccc(cc1)CC

InChI:

InChI=1/C16H15NO2/c1-2-13-7-9-14(10-8-13)16-6-4-3-5-15(16)11-19-17-12-18/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6927 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -4.80753	SlogP: 3.94977	Reactive groups: 1

Topological Properties
Globularity: 0.0558073	Sterimol/B1: 2.50565	Sterimol/B2: 3.84946	Sterimol/B3: 5.68508
Sterimol/B4: 6.27603	Sterimol/L: 14.5761

Surface and Volume Properties
Accessible surface: 509.718	Positive charged surface: 295.415	Negative charged surface: 209.817	Volume: 256.625
Hydrophobic surface: 370.818	Hydrophilic surface: 138.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.