MMsINC Database Search


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MMsINC code: MMs01680642

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O(Cc1nc(nc(n1)N)Nc1ccc(cc1)C)c1cccc(C)c1C

InChI:

InChI=1/C19H21N5O/c1-12-7-9-15(10-8-12)21-19-23-17(22-18(20)24-19)11-25-16-6-4-5-13(2)14(16)3/h4-10H,11H2,1-3H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8172 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -5.75329	SlogP: 3.96806	Reactive groups: 0

Topological Properties
Globularity: 0.0548369	Sterimol/B1: 3.58683	Sterimol/B2: 3.89891	Sterimol/B3: 4.01989
Sterimol/B4: 5.21137	Sterimol/L: 19.675

Surface and Volume Properties
Accessible surface: 628.236	Positive charged surface: 412.474	Negative charged surface: 215.762	Volume: 332.5
Hydrophobic surface: 479.536	Hydrophilic surface: 148.7

Pharmacophoric Properties
Hydrogen bond donors: 2	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.