MMsINC Database Search


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MMsINC code: MMs03588599

Type: Neutral
Formula: C₁₈H₂₁N₅O₄

SMILES:

O=C1N(CC(=O)NC)C(=O)N(c2ncn(c12)CCOC)Cc1ccccc1

InChI:

InChI=1/C18H21N5O4/c1-19-14(24)11-23-17(25)15-16(20-12-21(15)8-9-27-2)22(18(23)26)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9049 kcal/mol

Physical Properties
Molecular Weight: 371.397 g/mol	logS: -2.77144	SlogP: 1.3907	Reactive groups: 0

Topological Properties
Globularity: 0.178756	Sterimol/B1: 2.3146	Sterimol/B2: 3.92793	Sterimol/B3: 4.15559
Sterimol/B4: 12.3428	Sterimol/L: 14.2179

Surface and Volume Properties
Accessible surface: 641.043	Positive charged surface: 488.642	Negative charged surface: 152.401	Volume: 344.25
Hydrophobic surface: 510.902	Hydrophilic surface: 130.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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.