MMsINC Database Search


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MMsINC code: MMs01896161

Type: Neutral
Formula: C₂₀H₂₁N₅O

SMILES:

Oc1ccc(cc1)/C(=N/Nc1nc(nc(c1)C)NCc1ccccc1)/C

InChI:

InChI=1/C20H21N5O/c1-14-12-19(25-24-15(2)17-8-10-18(26)11-9-17)23-20(22-14)21-13-16-6-4-3-5-7-16/h3-12,26H,13H2,1-2H3,(H2,21,22,23,25)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6707 kcal/mol

Physical Properties
Molecular Weight: 347.422 g/mol	logS: -4.64473	SlogP: 4.20522	Reactive groups: 0

Topological Properties
Globularity: 0.0426088	Sterimol/B1: 2.16386	Sterimol/B2: 3.54877	Sterimol/B3: 3.68968
Sterimol/B4: 11.732	Sterimol/L: 16.0946

Surface and Volume Properties
Accessible surface: 659.588	Positive charged surface: 401.813	Negative charged surface: 257.775	Volume: 347.625
Hydrophobic surface: 526.425	Hydrophilic surface: 133.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.