MMsINC Database Search


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MMsINC code: MMs00842880

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC1CCCC1)C(C)c1ccccc1

InChI:

InChI=1/C18H24N2O2/c1-13(14-7-3-2-4-8-14)20-12-15(11-17(20)21)18(22)19-16-9-5-6-10-16/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,22)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8679 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.66796	SlogP: 2.7504	Reactive groups: 0

Topological Properties
Globularity: 0.0566177	Sterimol/B1: 2.42963	Sterimol/B2: 3.38746	Sterimol/B3: 4.00072
Sterimol/B4: 7.19437	Sterimol/L: 16.8964

Surface and Volume Properties
Accessible surface: 562.027	Positive charged surface: 379.168	Negative charged surface: 182.859	Volume: 307.25
Hydrophobic surface: 481.402	Hydrophilic surface: 80.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.