MMsINC Database Search


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MMsINC code: MMs02146389

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCc1ccccc1)c1[nH]c2c(cc(cc2)CC)c1

InChI:

InChI=1/C18H18N2O/c1-2-13-8-9-16-15(10-13)11-17(20-16)18(21)19-12-14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4969 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.73087	SlogP: 3.92667	Reactive groups: 0

Topological Properties
Globularity: 0.0417285	Sterimol/B1: 2.7589	Sterimol/B2: 3.88594	Sterimol/B3: 4.49525
Sterimol/B4: 4.88704	Sterimol/L: 18.0363

Surface and Volume Properties
Accessible surface: 561.428	Positive charged surface: 325.877	Negative charged surface: 229.063	Volume: 286.5
Hydrophobic surface: 462.769	Hydrophilic surface: 98.659

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.