MMsINC Database Search


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MMsINC code: MMs00392432

Type: Neutral
Formula: C₂₁H₂₅N₅O₄

SMILES:

O(C)c1ccc(cc1)CN(C(=O)Cn1nnc2c1cccc2)CC(=O)NCCOC

InChI:

InChI=1/C21H25N5O4/c1-29-12-11-22-20(27)14-25(13-16-7-9-17(30-2)10-8-16)21(28)15-26-19-6-4-3-5-18(19)23-24-26/h3-10H,11-15H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.912 kcal/mol

Physical Properties
Molecular Weight: 411.462 g/mol	logS: -3.25074	SlogP: 1.7641	Reactive groups: 0

Topological Properties
Globularity: 0.0664527	Sterimol/B1: 2.99997	Sterimol/B2: 3.29066	Sterimol/B3: 3.99008
Sterimol/B4: 12.7899	Sterimol/L: 17.5366

Surface and Volume Properties
Accessible surface: 717.685	Positive charged surface: 486.119	Negative charged surface: 231.566	Volume: 392.375
Hydrophobic surface: 571.32	Hydrophilic surface: 146.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.