MMsINC Database Search


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MMsINC code: MMs00407978

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)N1CCCc2c1cccc2)C

InChI:

InChI=1/C19H21N5O3/c1-21-17-16(18(26)22(2)19(21)27)23(12-20-17)11-9-15(25)24-10-5-7-13-6-3-4-8-14(13)24/h3-4,6,8,12H,5,7,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2805 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -2.84633	SlogP: 2.16077	Reactive groups: 0

Topological Properties
Globularity: 0.0946845	Sterimol/B1: 2.89915	Sterimol/B2: 4.44608	Sterimol/B3: 5.30843
Sterimol/B4: 5.36289	Sterimol/L: 17.7588

Surface and Volume Properties
Accessible surface: 611.687	Positive charged surface: 455.615	Negative charged surface: 156.072	Volume: 339.125
Hydrophobic surface: 503.009	Hydrophilic surface: 108.678

Pharmacophoric Properties
Hydrogen bond donors: 0	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.