MMsINC Database Search


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MMsINC code: MMs01156529

Type: Neutral
Formula: C₂₃H₂₈N₄O

SMILES:

O=C(NC1CCCCC1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C23H28N4O/c1-16-11-12-20(17(2)14-16)27-22(23(28)24-18-8-5-4-6-9-18)15-19(25-27)21-10-7-13-26(21)3/h7,10-15,18H,4-6,8-9H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8113 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -4.64458	SlogP: 4.91634	Reactive groups: 0

Topological Properties
Globularity: 0.0864247	Sterimol/B1: 2.30181	Sterimol/B2: 3.53696	Sterimol/B3: 4.74741
Sterimol/B4: 9.61374	Sterimol/L: 16.9196

Surface and Volume Properties
Accessible surface: 652.548	Positive charged surface: 436.899	Negative charged surface: 215.649	Volume: 387.625
Hydrophobic surface: 587.118	Hydrophilic surface: 65.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.