MMsINC Database Search


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MMsINC code: MMs00874957

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NCCO)C

InChI:

InChI=1/C20H21N5O3/c1-23-17-16(18(27)24(2)20(23)28)25(19(22-17)21-10-11-26)12-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,26H,10-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4699 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -4.52977	SlogP: 2.397	Reactive groups: 0

Topological Properties
Globularity: 0.0955817	Sterimol/B1: 2.55814	Sterimol/B2: 3.58223	Sterimol/B3: 4.91115
Sterimol/B4: 8.13489	Sterimol/L: 15.0216

Surface and Volume Properties
Accessible surface: 599.559	Positive charged surface: 432.981	Negative charged surface: 157.357	Volume: 352.125
Hydrophobic surface: 465.064	Hydrophilic surface: 134.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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.