MMsINC Database Search


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MMsINC code: MMs03236321

Type: Neutral
Formula: C₂₄H₃₀N₄O

SMILES:

o1c2c(nc1C(n1nnc3c1cccc3)(CCCCC)CCCCC)cccc2

InChI:

InChI=1/C24H30N4O/c1-3-5-11-17-24(18-12-6-4-2,23-25-20-14-8-10-16-22(20)29-23)28-21-15-9-7-13-19(21)26-27-28/h7-10,13-16H,3-6,11-12,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7691 kcal/mol

Physical Properties
Molecular Weight: 390.531 g/mol	logS: -7.42968	SlogP: 6.7882	Reactive groups: 0

Topological Properties
Globularity: 0.228659	Sterimol/B1: 2.26653	Sterimol/B2: 4.25438	Sterimol/B3: 4.99604
Sterimol/B4: 13.8583	Sterimol/L: 16.4151

Surface and Volume Properties
Accessible surface: 705.363	Positive charged surface: 454.465	Negative charged surface: 250.898	Volume: 403.625
Hydrophobic surface: 593.954	Hydrophilic surface: 111.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.