MMsINC Database Search


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MMsINC code: MMs02679377

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C(C(=O)Nc2c(cccc2C)C)C)C(=Nc2c1cccc2)C

InChI:

InChI=1/C20H21N3O2/c1-12-8-7-9-13(2)18(12)22-19(24)14(3)23-15(4)21-17-11-6-5-10-16(17)20(23)25/h5-11,14H,1-4H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.456 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.7374	SlogP: 3.83634	Reactive groups: 0

Topological Properties
Globularity: 0.114614	Sterimol/B1: 2.59998	Sterimol/B2: 3.68227	Sterimol/B3: 4.11882
Sterimol/B4: 7.60914	Sterimol/L: 15.7771

Surface and Volume Properties
Accessible surface: 577.603	Positive charged surface: 339.679	Negative charged surface: 237.924	Volume: 330.375
Hydrophobic surface: 513.341	Hydrophilic surface: 64.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.