MMsINC Database Search


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MMsINC code: MMs01861100

Type: Neutral
Formula: C₂₁H₂₁N₅O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)c1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C21H21N5O3/c1-2-28-14-5-6-16-15(12-14)18-19(24-16)20(23-13-22-18)25-7-9-26(10-8-25)21(27)17-4-3-11-29-17/h3-6,11-13,24H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.803 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -4.74427	SlogP: 3.0652	Reactive groups: 0

Topological Properties
Globularity: 0.0305161	Sterimol/B1: 2.8476	Sterimol/B2: 4.00762	Sterimol/B3: 4.71906
Sterimol/B4: 7.21736	Sterimol/L: 19.9495

Surface and Volume Properties
Accessible surface: 654.582	Positive charged surface: 439.533	Negative charged surface: 209.238	Volume: 363.125
Hydrophobic surface: 501.907	Hydrophilic surface: 152.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.