MMsINC Database Search


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MMsINC code: MMs02273588

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(CCCCNc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O2/c21-17-15-10-4-5-11-16(15)18(22)20(17)13-7-6-12-19-14-8-2-1-3-9-14/h1-5,8-11,19H,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3449 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.92907	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0447003	Sterimol/B1: 3.19388	Sterimol/B2: 3.99581	Sterimol/B3: 4.00032
Sterimol/B4: 5.11615	Sterimol/L: 18.6071

Surface and Volume Properties
Accessible surface: 569.347	Positive charged surface: 339.243	Negative charged surface: 230.104	Volume: 292.5
Hydrophobic surface: 473.247	Hydrophilic surface: 96.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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.