MMsINC Database Search


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MMsINC code: MMs01551204

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)N(CC)CC)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C25H24N2O3/c1-3-26(4-2)25(30)21(16-17-10-6-5-7-11-17)27-23(28)19-14-8-12-18-13-9-15-20(22(18)19)24(27)29/h5-15,21H,3-4,16H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.101 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.36298	SlogP: 3.91547	Reactive groups: 0

Topological Properties
Globularity: 0.182198	Sterimol/B1: 2.37296	Sterimol/B2: 3.73822	Sterimol/B3: 5.5217
Sterimol/B4: 10.3713	Sterimol/L: 14.7643

Surface and Volume Properties
Accessible surface: 626.836	Positive charged surface: 359.592	Negative charged surface: 259.732	Volume: 392.375
Hydrophobic surface: 534.073	Hydrophilic surface: 92.763

Pharmacophoric Properties
Hydrogen bond donors: 0	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.