MMsINC Database Search


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MMsINC code: MMs01808350

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O1Cc2c(nc3oc4c(ncnc4N(Cc4ccccc4)CCO)c3c2)CC1(C)C

InChI:

InChI=1/C23H24N4O3/c1-23(2)11-18-16(13-29-23)10-17-19-20(30-22(17)26-18)21(25-14-24-19)27(8-9-28)12-15-6-4-3-5-7-15/h3-7,10,14,28H,8-9,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.194 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -5.96635	SlogP: 4.15397	Reactive groups: 0

Topological Properties
Globularity: 0.129191	Sterimol/B1: 4.84827	Sterimol/B2: 4.85221	Sterimol/B3: 5.58518
Sterimol/B4: 6.74833	Sterimol/L: 16.3137

Surface and Volume Properties
Accessible surface: 671.741	Positive charged surface: 473.495	Negative charged surface: 192.386	Volume: 382.25
Hydrophobic surface: 472.469	Hydrophilic surface: 199.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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.