MMsINC Database Search


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MMsINC code: MMs00874793

Type: Neutral
Formula: C₂₀H₂₃N₅O₃

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3N2CCC(CC2)C(OCC)=O)cc1

InChI:

InChI=1/C20H23N5O3/c1-3-28-20(26)14-8-10-24(11-9-14)18-17-12-23-25(19(17)22-13-21-18)15-4-6-16(27-2)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.901 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -4.38612	SlogP: 2.6036	Reactive groups: 0

Topological Properties
Globularity: 0.0277815	Sterimol/B1: 2.38249	Sterimol/B2: 2.52039	Sterimol/B3: 4.3423
Sterimol/B4: 7.23456	Sterimol/L: 22.3774

Surface and Volume Properties
Accessible surface: 663.441	Positive charged surface: 500.371	Negative charged surface: 158.111	Volume: 359.75
Hydrophobic surface: 523.255	Hydrophilic surface: 140.186

Pharmacophoric Properties
Hydrogen bond donors: 0	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.