MMsINC Database Search


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MMsINC code: MMs00843116

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(C(CC1)C(=O)NCc1ccc(cc1)C)C1CCCC1

InChI:

InChI=1/C18H24N2O2/c1-13-6-8-14(9-7-13)12-19-18(22)16-10-11-17(21)20(16)15-4-2-3-5-15/h6-9,15-16H,2-5,10-12H2,1H3,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3059 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.25996	SlogP: 2.81122	Reactive groups: 0

Topological Properties
Globularity: 0.0605456	Sterimol/B1: 3.14054	Sterimol/B2: 3.86154	Sterimol/B3: 3.9279
Sterimol/B4: 4.9224	Sterimol/L: 17.5561

Surface and Volume Properties
Accessible surface: 573.123	Positive charged surface: 398.275	Negative charged surface: 174.848	Volume: 306.75
Hydrophobic surface: 523.588	Hydrophilic surface: 49.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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.