MMsINC Database Search


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MMsINC code: MMs00245386

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)CN(C(=O)c1ccc(cc1)C)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C25H23N3O3/c1-17-7-11-19(12-8-17)25(30)28(15-18-9-13-20(31-2)14-10-18)16-23-26-22-6-4-3-5-21(22)24(29)27-23/h3-14H,15-16H2,1-2H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.759 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.31813	SlogP: 4.38602	Reactive groups: 0

Topological Properties
Globularity: 0.121024	Sterimol/B1: 2.27479	Sterimol/B2: 4.31222	Sterimol/B3: 4.56189
Sterimol/B4: 10.847	Sterimol/L: 18.0969

Surface and Volume Properties
Accessible surface: 693.955	Positive charged surface: 425.535	Negative charged surface: 268.42	Volume: 400.375
Hydrophobic surface: 583.517	Hydrophilic surface: 110.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.