MMsINC Database Search


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MMsINC code: MMs01184861

Type: Neutral
Formula: C₂₅H₃₈N₄O

SMILES:

O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CCCCC1)NC(C)(C)C

InChI:

InChI=1/C25H38N4O/c1-18-14-19(2)22(20(3)15-18)16-28-13-12-26-23(28)17-29(21-10-8-7-9-11-21)24(30)27-25(4,5)6/h12-15,21H,7-11,16-17H2,1-6H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5173 kcal/mol

Physical Properties
Molecular Weight: 410.606 g/mol	logS: -5.23872	SlogP: 6.03226	Reactive groups: 0

Topological Properties
Globularity: 0.166408	Sterimol/B1: 3.30793	Sterimol/B2: 5.38243	Sterimol/B3: 5.81645
Sterimol/B4: 7.17222	Sterimol/L: 17.2011

Surface and Volume Properties
Accessible surface: 674.454	Positive charged surface: 488.189	Negative charged surface: 186.265	Volume: 436.125
Hydrophobic surface: 597.277	Hydrophilic surface: 77.177

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.