MMsINC Database Search


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MMsINC code: MMs00088584

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C21H17N3O/c1-14-6-4-8-16(12-14)21(25)22-17-9-5-7-15(13-17)20-23-18-10-2-3-11-19(18)24-20/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7474 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.93415	SlogP: 4.79062	Reactive groups: 0

Topological Properties
Globularity: 0.0163585	Sterimol/B1: 2.48685	Sterimol/B2: 2.64166	Sterimol/B3: 3.70371
Sterimol/B4: 9.2791	Sterimol/L: 17.8481

Surface and Volume Properties
Accessible surface: 609.286	Positive charged surface: 341.473	Negative charged surface: 267.813	Volume: 323
Hydrophobic surface: 537.162	Hydrophilic surface: 72.124

Pharmacophoric Properties
Hydrogen bond donors: 3	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.