MMsINC Database Search


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MMsINC code: MMs02211192

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O=C1N(CCN(C(=O)CC)c2cc(ccc2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C24H22N2O3/c1-3-21(27)25(18-10-4-7-16(2)15-18)13-14-26-23(28)19-11-5-8-17-9-6-12-20(22(17)19)24(26)29/h4-12,15H,3,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1494 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.3861	SlogP: 4.18742	Reactive groups: 0

Topological Properties
Globularity: 0.0602286	Sterimol/B1: 1.99328	Sterimol/B2: 4.00646	Sterimol/B3: 4.03533
Sterimol/B4: 8.78157	Sterimol/L: 16.6212

Surface and Volume Properties
Accessible surface: 648.932	Positive charged surface: 388.45	Negative charged surface: 250.848	Volume: 375.625
Hydrophobic surface: 550.537	Hydrophilic surface: 98.395

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

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.