MMsINC Database Search


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MMsINC code: MMs00975568

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(C)c1ccccc1-n1nc(c2c1c1cc(OCC)ccc1nc2)-c1ccccc1

InChI:

InChI=1/C25H21N3O2/c1-3-30-18-13-14-21-19(15-18)25-20(16-26-21)24(17-9-5-4-6-10-17)27-28(25)22-11-7-8-12-23(22)29-2/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.555 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.79716	SlogP: 5.648	Reactive groups: 0

Topological Properties
Globularity: 0.096245	Sterimol/B1: 4.70752	Sterimol/B2: 4.8615	Sterimol/B3: 5.08031
Sterimol/B4: 6.99111	Sterimol/L: 18.5732

Surface and Volume Properties
Accessible surface: 673.592	Positive charged surface: 437.02	Negative charged surface: 227.473	Volume: 386.75
Hydrophobic surface: 604.732	Hydrophilic surface: 68.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.