MMsINC Database Search


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MMsINC code: MMs00422815

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NCc1[nH]c2c(cc(cc2)C)c1)C1CC1

InChI:

InChI=1/C14H16N2O/c1-9-2-5-13-11(6-9)7-12(16-13)8-15-14(17)10-3-4-10/h2,5-7,10,16H,3-4,8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0096 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.75661	SlogP: 2.76892	Reactive groups: 0

Topological Properties
Globularity: 0.0581752	Sterimol/B1: 2.57372	Sterimol/B2: 3.1151	Sterimol/B3: 4.46371
Sterimol/B4: 4.88789	Sterimol/L: 16.1078

Surface and Volume Properties
Accessible surface: 492.737	Positive charged surface: 306.611	Negative charged surface: 180.497	Volume: 237.25
Hydrophobic surface: 372.634	Hydrophilic surface: 120.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.