MMsINC Database Search


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MMsINC code: MMs01748029

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(c1cc(ccc1)CC)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1959 kcal/mol

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

Topological Properties
Globularity: 0.0837304	Sterimol/B1: 2.69182	Sterimol/B2: 5.41435	Sterimol/B3: 5.45236
Sterimol/B4: 7.9444	Sterimol/L: 14.7938

Surface and Volume Properties
Accessible surface: 596.703	Positive charged surface: 379.794	Negative charged surface: 205.427	Volume: 326.25
Hydrophobic surface: 527.577	Hydrophilic surface: 69.126

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.