MMsINC Database Search


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MMsINC code: MMs01190853

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NCc1ccncc1)c1n(Cc2cc(ccc2)C)c(cc1C)C

InChI:

InChI=1/C21H23N3O/c1-15-5-4-6-19(11-15)14-24-17(3)12-16(2)20(24)21(25)23-13-18-7-9-22-10-8-18/h4-12H,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3655 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.2466	SlogP: 4.31946	Reactive groups: 0

Topological Properties
Globularity: 0.252399	Sterimol/B1: 2.27674	Sterimol/B2: 4.38039	Sterimol/B3: 6.93005
Sterimol/B4: 7.02904	Sterimol/L: 13.5186

Surface and Volume Properties
Accessible surface: 563.215	Positive charged surface: 367.449	Negative charged surface: 195.766	Volume: 344
Hydrophobic surface: 495.855	Hydrophilic surface: 67.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.