MMsINC Database Search


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MMsINC code: MMs01728881

Type: Neutral
Formula: C₂₀H₂₁N₅O

SMILES:

O=C(N\N=C\c1ccncc1)c1[nH]nc(c1)-c1ccc(cc1)CC(C)C

InChI:

InChI=1/C20H21N5O/c1-14(2)11-15-3-5-17(6-4-15)18-12-19(24-23-18)20(26)25-22-13-16-7-9-21-10-8-16/h3-10,12-14H,11H2,1-2H3,(H,23,24)(H,25,26)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3273 kcal/mol

Physical Properties
Molecular Weight: 347.422 g/mol	logS: -5.28373	SlogP: 3.43407	Reactive groups: 0

Topological Properties
Globularity: 0.0127641	Sterimol/B1: 3.2379	Sterimol/B2: 3.36833	Sterimol/B3: 3.51612
Sterimol/B4: 4.66746	Sterimol/L: 22.7996

Surface and Volume Properties
Accessible surface: 654.369	Positive charged surface: 426.958	Negative charged surface: 227.411	Volume: 345.125
Hydrophobic surface: 454.746	Hydrophilic surface: 199.623

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.