MMsINC Database Search


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MMsINC code: MMs02611331

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C(C)C)c1ccccc1CNC(=O)c1nc2c(cc1)cncc2-c1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-17(2)30-23-11-7-6-10-19(23)15-27-25(29)22-13-12-20-14-26-16-21(24(20)28-22)18-8-4-3-5-9-18/h3-14,16-17H,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.982 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.91341	SlogP: 5.2804	Reactive groups: 0

Topological Properties
Globularity: 0.259679	Sterimol/B1: 2.84976	Sterimol/B2: 5.71414	Sterimol/B3: 6.34534
Sterimol/B4: 7.78043	Sterimol/L: 14.4579

Surface and Volume Properties
Accessible surface: 647.126	Positive charged surface: 405.786	Negative charged surface: 230.735	Volume: 396.625
Hydrophobic surface: 534.61	Hydrophilic surface: 112.516

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.