MMsINC Database Search


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MMsINC code: MMs00966284

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N(C(Nc2ccccc2)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C20H17N3O/c1-14-11-12-18(21-13-14)23-19(22-15-7-3-2-4-8-15)16-9-5-6-10-17(16)20(23)24/h2-13,19,22H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7284 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.0564	SlogP: 4.25662	Reactive groups: 0

Topological Properties
Globularity: 0.0819418	Sterimol/B1: 3.03828	Sterimol/B2: 3.43404	Sterimol/B3: 4.13026
Sterimol/B4: 8.66238	Sterimol/L: 14.7302

Surface and Volume Properties
Accessible surface: 554.449	Positive charged surface: 335.03	Negative charged surface: 219.419	Volume: 311.875
Hydrophobic surface: 487.209	Hydrophilic surface: 67.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.