MMsINC Database Search


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MMsINC code: MMs02520577

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)C1N(Cc2ccc(cc2)C)C(=O)CC1

InChI:

InChI=1/C18H24N2O3/c1-13-4-6-14(7-5-13)12-20-16(8-9-17(20)21)18(22)19-11-15-3-2-10-23-15/h4-7,15-16H,2-3,8-12H2,1H3,(H,19,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4404 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -2.99906	SlogP: 2.04762	Reactive groups: 0

Topological Properties
Globularity: 0.0775406	Sterimol/B1: 2.2363	Sterimol/B2: 2.61246	Sterimol/B3: 4.6091
Sterimol/B4: 9.10295	Sterimol/L: 16.6419

Surface and Volume Properties
Accessible surface: 595.685	Positive charged surface: 421.877	Negative charged surface: 173.809	Volume: 318.625
Hydrophobic surface: 514.327	Hydrophilic surface: 81.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.