MMsINC Database Search


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MMsINC code: MMs03283226

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O1N=C(CC1n1c2c(c3c1cccc3)cccc2)CC

InChI:

InChI=1/C17H16N2O/c1-2-12-11-17(20-18-12)19-15-9-5-3-7-13(15)14-8-4-6-10-16(14)19/h3-10,17H,2,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.142 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.09499	SlogP: 4.5749	Reactive groups: 0

Topological Properties
Globularity: 0.0537117	Sterimol/B1: 3.13345	Sterimol/B2: 3.63022	Sterimol/B3: 4.51199
Sterimol/B4: 6.03881	Sterimol/L: 14.2095

Surface and Volume Properties
Accessible surface: 471.079	Positive charged surface: 260.052	Negative charged surface: 200.915	Volume: 264.125
Hydrophobic surface: 412.057	Hydrophilic surface: 59.022

Pharmacophoric Properties
Hydrogen bond donors: 0	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.