MMsINC Database Search


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MMsINC code: MMs00473107

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)Nc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C20H21N3O2/c1-13(2)15-8-10-16(11-9-15)22-19(24)14(3)23-12-21-18-7-5-4-6-17(18)20(23)25/h4-14H,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4689 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.80974	SlogP: 3.9528	Reactive groups: 0

Topological Properties
Globularity: 0.0588022	Sterimol/B1: 2.78074	Sterimol/B2: 3.50181	Sterimol/B3: 4.82946
Sterimol/B4: 5.75617	Sterimol/L: 18.2438

Surface and Volume Properties
Accessible surface: 610.79	Positive charged surface: 374.795	Negative charged surface: 235.995	Volume: 331.625
Hydrophobic surface: 463.794	Hydrophilic surface: 146.996

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.