MMsINC Database Search


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MMsINC code: MMs00793993

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CCNC1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H24N2O4/c1-26-18-9-8-15(12-19(18)27-2)10-11-22-17-13-20(24)23(21(17)25)14-16-6-4-3-5-7-16/h3-9,12,17,22H,10-11,13-14H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6732 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.54016	SlogP: 2.42997	Reactive groups: 0

Topological Properties
Globularity: 0.0833876	Sterimol/B1: 2.3603	Sterimol/B2: 4.78602	Sterimol/B3: 5.53631
Sterimol/B4: 6.29152	Sterimol/L: 19.261

Surface and Volume Properties
Accessible surface: 670.845	Positive charged surface: 470.284	Negative charged surface: 200.561	Volume: 361.375
Hydrophobic surface: 571.471	Hydrophilic surface: 99.374

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.