MMsINC Database Search


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MMsINC code: MMs01364462

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C23H26N4O2/c1-16-6-5-9-20(17(16)2)26-12-14-27(15-13-26)22(28)11-10-21-24-19-8-4-3-7-18(19)23(29)25-21/h3-9H,10-15H2,1-2H3,(H,24,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.048 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.52685	SlogP: 3.20584	Reactive groups: 0

Topological Properties
Globularity: 0.0548148	Sterimol/B1: 3.3275	Sterimol/B2: 4.14266	Sterimol/B3: 5.47164
Sterimol/B4: 6.6522	Sterimol/L: 19.7481

Surface and Volume Properties
Accessible surface: 684.054	Positive charged surface: 455.023	Negative charged surface: 229.031	Volume: 387
Hydrophobic surface: 564.484	Hydrophilic surface: 119.57

Pharmacophoric Properties
Hydrogen bond donors: 1	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.