MMsINC Database Search


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MMsINC code: MMs03321020

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(N(C(C#N)c1ccccc1)CCc1ccccc1)C

InChI:

InChI=1/C18H18N2O/c1-15(21)20(13-12-16-8-4-2-5-9-16)18(14-19)17-10-6-3-7-11-17/h2-11,18H,12-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0959 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.63912	SlogP: 3.43795	Reactive groups: 0

Topological Properties
Globularity: 0.150106	Sterimol/B1: 2.30625	Sterimol/B2: 3.6986	Sterimol/B3: 5.24161
Sterimol/B4: 6.43476	Sterimol/L: 15.008

Surface and Volume Properties
Accessible surface: 516.612	Positive charged surface: 282.944	Negative charged surface: 233.668	Volume: 289.125
Hydrophobic surface: 429.98	Hydrophilic surface: 86.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.