MMsINC Database Search


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MMsINC code: MMs01121663

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(C=CC=C2)c1NC1CCCCC1

InChI:

InChI=1/C20H21N3O2/c1-2-6-15(7-3-1)21-20-19(22-18-8-4-5-11-23(18)20)14-9-10-16-17(12-14)25-13-24-16/h4-5,8-12,15,21H,1-3,6-7,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.425 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.54486	SlogP: 4.5209	Reactive groups: 0

Topological Properties
Globularity: 0.0625911	Sterimol/B1: 2.44122	Sterimol/B2: 2.85956	Sterimol/B3: 3.85825
Sterimol/B4: 9.1511	Sterimol/L: 16.1361

Surface and Volume Properties
Accessible surface: 571.889	Positive charged surface: 379.19	Negative charged surface: 192.699	Volume: 320.875
Hydrophobic surface: 501.088	Hydrophilic surface: 70.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.