MMsINC Database Search


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MMsINC code: MMs03183911

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

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

InChI:

InChI=1/C23H30N4O/c1-5-6-7-8-13-24-23(28)22-16-19(21-10-9-14-26(21)4)25-27(22)20-12-11-17(2)15-18(20)3/h9-12,14-16H,5-8,13H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1726 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -5.24808	SlogP: 5.16394	Reactive groups: 0

Topological Properties
Globularity: 0.0389176	Sterimol/B1: 3.89497	Sterimol/B2: 3.90638	Sterimol/B3: 3.96887
Sterimol/B4: 7.3339	Sterimol/L: 20.4097

Surface and Volume Properties
Accessible surface: 698.185	Positive charged surface: 470.647	Negative charged surface: 227.538	Volume: 397.375
Hydrophobic surface: 601.828	Hydrophilic surface: 96.357

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.