MMsINC Database Search


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MMsINC code: MMs02619253

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)c1ncccc1)c1cc(ccc1C)C

InChI:

InChI=1/C25H23N3O3/c1-16-7-8-17(2)23(12-16)28(25(30)21-6-4-5-11-26-21)15-19-13-18-9-10-20(31-3)14-22(18)27-24(19)29/h4-14H,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.965 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.46267	SlogP: 4.38954	Reactive groups: 0

Topological Properties
Globularity: 0.167962	Sterimol/B1: 2.33581	Sterimol/B2: 2.49704	Sterimol/B3: 7.24651
Sterimol/B4: 9.0827	Sterimol/L: 16.6817

Surface and Volume Properties
Accessible surface: 665.884	Positive charged surface: 438.054	Negative charged surface: 227.831	Volume: 396.625
Hydrophobic surface: 585.032	Hydrophilic surface: 80.852

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.