MMsINC Database Search


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MMsINC code: MMs01857621

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

O=C1N(C=Nc2n(c3nc4c(nc3c12)cccc4)CCOC)CCCCCC

InChI:

InChI=1/C21H25N5O2/c1-3-4-5-8-11-25-14-22-19-17(21(25)27)18-20(26(19)12-13-28-2)24-16-10-7-6-9-15(16)23-18/h6-7,9-10,14H,3-5,8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1846 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -5.67181	SlogP: 4.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0344234	Sterimol/B1: 2.30164	Sterimol/B2: 4.64021	Sterimol/B3: 6.74522
Sterimol/B4: 7.54219	Sterimol/L: 19.0421

Surface and Volume Properties
Accessible surface: 702.755	Positive charged surface: 521.248	Negative charged surface: 181.506	Volume: 373.125
Hydrophobic surface: 571.67	Hydrophilic surface: 131.085

Pharmacophoric Properties
Hydrogen bond donors: 0	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.