MMsINC Database Search


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MMsINC code: MMs01070191

Type: Neutral
Formula: C₂₄H₃₀N₄O

SMILES:

O=C(NC1CCCCCC1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C24H30N4O/c1-4-18-11-13-20(14-12-18)28-23-22(17(3)27-28)21(15-16(2)25-23)24(29)26-19-9-7-5-6-8-10-19/h11-15,19H,4-10H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.017 kcal/mol

Physical Properties
Molecular Weight: 390.531 g/mol	logS: -7.1128	SlogP: 5.05231	Reactive groups: 0

Topological Properties
Globularity: 0.0226482	Sterimol/B1: 2.50316	Sterimol/B2: 3.91977	Sterimol/B3: 4.10396
Sterimol/B4: 6.96199	Sterimol/L: 21.4493

Surface and Volume Properties
Accessible surface: 694.259	Positive charged surface: 470.875	Negative charged surface: 217.69	Volume: 400.875
Hydrophobic surface: 631.924	Hydrophilic surface: 62.335

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.