MMsINC Database Search


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MMsINC code: MMs01674524

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(c1cc(ccc1)CC)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H17N3O/c1-2-15-7-5-9-17(13-15)25-21-18-10-3-4-11-19(18)23-20(24-21)16-8-6-12-22-14-16/h3-14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5591 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.64505	SlogP: 5.04647	Reactive groups: 0

Topological Properties
Globularity: 0.0852656	Sterimol/B1: 2.6986	Sterimol/B2: 5.16932	Sterimol/B3: 5.39949
Sterimol/B4: 8.8672	Sterimol/L: 14.8524

Surface and Volume Properties
Accessible surface: 585.948	Positive charged surface: 372.438	Negative charged surface: 204.008	Volume: 323.5
Hydrophobic surface: 520.541	Hydrophilic surface: 65.407

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.