MMsINC Database Search


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MMsINC code: MMs00313397

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CCNC1CC(=O)N(C1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O4/c1-14-4-7-16(8-5-14)23-20(24)13-17(21(23)25)22-11-10-15-6-9-18(26-2)19(12-15)27-3/h4-9,12,17,22H,10-11,13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.133 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.07004	SlogP: 2.47639	Reactive groups: 0

Topological Properties
Globularity: 0.0358681	Sterimol/B1: 3.07537	Sterimol/B2: 3.18436	Sterimol/B3: 3.793
Sterimol/B4: 7.55857	Sterimol/L: 19.2138

Surface and Volume Properties
Accessible surface: 675.52	Positive charged surface: 467.034	Negative charged surface: 208.486	Volume: 360.125
Hydrophobic surface: 576.525	Hydrophilic surface: 98.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.