MMsINC Database Search


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MMsINC code: MMs00396584

Type: Neutral
Formula: C₁₉H₂₅N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCN(C(C(O)c1ccccc1)C)C)C

InChI:

InChI=1/C19H25N5O3/c1-13(16(25)14-8-6-5-7-9-14)21(2)10-11-24-12-20-17-15(24)18(26)23(4)19(27)22(17)3/h5-9,12-13,16,25H,10-11H2,1-4H3/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7974 kcal/mol

Physical Properties
Molecular Weight: 371.441 g/mol	logS: -2.47879	SlogP: 1.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0812895	Sterimol/B1: 3.30895	Sterimol/B2: 3.7181	Sterimol/B3: 4.78964
Sterimol/B4: 6.11246	Sterimol/L: 18.1359

Surface and Volume Properties
Accessible surface: 634.648	Positive charged surface: 468.884	Negative charged surface: 165.764	Volume: 361.375
Hydrophobic surface: 496.405	Hydrophilic surface: 138.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00396585
ASINEX-ZINC04892900