MMsINC Database Search


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MMsINC code: MMs00285904

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(N(CC)CC)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O/c1-3-28(4-2)25(29)20-15-16-21-22(17-20)27-24(19-13-9-6-10-14-19)23(26-21)18-11-7-5-8-12-18/h5-17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.4 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.169	SlogP: 5.4458	Reactive groups: 0

Topological Properties
Globularity: 0.0346334	Sterimol/B1: 2.60992	Sterimol/B2: 3.87994	Sterimol/B3: 5.05136
Sterimol/B4: 6.33593	Sterimol/L: 18.3641

Surface and Volume Properties
Accessible surface: 646.79	Positive charged surface: 397.321	Negative charged surface: 245.86	Volume: 384.875
Hydrophobic surface: 540.231	Hydrophilic surface: 106.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.