MMsINC Database Search


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MMsINC code: MMs01845691

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O=C(NCCc1ccccc1)c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3

InChI:

InChI=1/C24H27N5O/c1-16(2)13-15-29-22(25)20(24(30)26-14-12-17-8-4-3-5-9-17)21-23(29)28-19-11-7-6-10-18(19)27-21/h3-11,16H,12-15,25H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.06 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -6.11347	SlogP: 4.45167	Reactive groups: 0

Topological Properties
Globularity: 0.0506546	Sterimol/B1: 2.10377	Sterimol/B2: 3.73596	Sterimol/B3: 4.45736
Sterimol/B4: 12.1796	Sterimol/L: 18.7255

Surface and Volume Properties
Accessible surface: 742.602	Positive charged surface: 468.765	Negative charged surface: 273.837	Volume: 407
Hydrophobic surface: 577.448	Hydrophilic surface: 165.154

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.