MMsINC Database Search


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MMsINC code: MMs03693532

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1NC(=O)N(CCCC)C(Cc2ccccc2)=C1C(C)C

InChI:

InChI=1/C18H24N2O2/c1-4-5-11-20-15(12-14-9-7-6-8-10-14)16(13(2)3)17(21)19-18(20)22/h6-10,13H,4-5,11-12H2,1-3H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8551 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.52682	SlogP: 3.49107	Reactive groups: 0

Topological Properties
Globularity: 0.168741	Sterimol/B1: 2.48875	Sterimol/B2: 4.70034	Sterimol/B3: 5.43301
Sterimol/B4: 6.54199	Sterimol/L: 13.7866

Surface and Volume Properties
Accessible surface: 538.535	Positive charged surface: 346.596	Negative charged surface: 191.939	Volume: 307.25
Hydrophobic surface: 383.602	Hydrophilic surface: 154.933

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.