MMsINC Database Search


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MMsINC code: MMs00851619

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C19H23N5O/c1-13-8-14(2)11-23(10-13)18-17-9-22-24(19(17)21-12-20-18)15-4-6-16(25-3)7-5-15/h4-7,9,12-14H,8,10-11H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.113 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -4.49957	SlogP: 3.3064	Reactive groups: 0

Topological Properties
Globularity: 0.0304511	Sterimol/B1: 2.26299	Sterimol/B2: 2.5971	Sterimol/B3: 3.62568
Sterimol/B4: 7.19248	Sterimol/L: 19.1304

Surface and Volume Properties
Accessible surface: 592.321	Positive charged surface: 445.485	Negative charged surface: 143.109	Volume: 333.125
Hydrophobic surface: 471.146	Hydrophilic surface: 121.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.