MMsINC Database Search


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MMsINC code: MMs01944241

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1ccccc1CCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O2/c28-24(25-17-22-26-23(27-29-22)20-12-5-2-6-13-20)21-14-8-7-11-19(21)16-15-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.175 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -7.58906	SlogP: 4.71814	Reactive groups: 0

Topological Properties
Globularity: 0.0542472	Sterimol/B1: 2.35335	Sterimol/B2: 4.1623	Sterimol/B3: 4.41175
Sterimol/B4: 10.2683	Sterimol/L: 19.8549

Surface and Volume Properties
Accessible surface: 685.11	Positive charged surface: 370.5	Negative charged surface: 314.61	Volume: 378.375
Hydrophobic surface: 607.907	Hydrophilic surface: 77.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.