MMsINC Database Search


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MMsINC code: MMs00475427

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)NC(CCc1ccccc1)C)C(CC)C)C

InChI:

InChI=1/C18H28N2O3/c1-5-13(2)16(17(21)23-4)20-18(22)19-14(3)11-12-15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H2,19,20,22)/t13-,14+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3359 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.61682	SlogP: 2.89457	Reactive groups: 1

Topological Properties
Globularity: 0.0606916	Sterimol/B1: 2.26036	Sterimol/B2: 2.69204	Sterimol/B3: 4.18895
Sterimol/B4: 9.2891	Sterimol/L: 17.5742

Surface and Volume Properties
Accessible surface: 637.598	Positive charged surface: 434.838	Negative charged surface: 202.759	Volume: 335.125
Hydrophobic surface: 514.56	Hydrophilic surface: 123.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.