MMsINC Database Search


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MMsINC code: MMs01789985

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CCN1C(=O)C(NC1=O)C(C)C

InChI:

InChI=1/C15H20N2O3/c1-10(2)13-14(18)17(15(19)16-13)9-8-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7887 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.64499	SlogP: 1.81407	Reactive groups: 0

Topological Properties
Globularity: 0.0284223	Sterimol/B1: 2.75755	Sterimol/B2: 3.32221	Sterimol/B3: 3.81737
Sterimol/B4: 4.80211	Sterimol/L: 17.7601

Surface and Volume Properties
Accessible surface: 528.602	Positive charged surface: 361.174	Negative charged surface: 167.428	Volume: 274.625
Hydrophobic surface: 389.921	Hydrophilic surface: 138.681

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