MMsINC Database Search


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MMsINC code: MMs00184341

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)N(Cc1ccccc1)CCC

InChI:

InChI=1/C25H22N2O3/c1-2-16-26(17-18-8-4-3-5-9-18)23(28)19-12-14-20(15-13-19)27-24(29)21-10-6-7-11-22(21)25(27)30/h3-15H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.789 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.09561	SlogP: 4.806	Reactive groups: 0

Topological Properties
Globularity: 0.0471028	Sterimol/B1: 2.45957	Sterimol/B2: 3.83077	Sterimol/B3: 4.2342
Sterimol/B4: 8.87273	Sterimol/L: 18.9674

Surface and Volume Properties
Accessible surface: 667.031	Positive charged surface: 374.996	Negative charged surface: 292.035	Volume: 384.75
Hydrophobic surface: 541.928	Hydrophilic surface: 125.103

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.