MMsINC Database Search


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MMsINC code: MMs01142693

Type: Neutral
Formula: C₂₆H₃₀N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(CC)CC)-c2ccccc2)CC1)CCc1ccccc1

InChI:

InChI=1/C26H30N4O/c1-3-29(4-2)26-22-19-30(24(31)16-15-20-11-7-5-8-12-20)18-17-23(22)27-25(28-26)21-13-9-6-10-14-21/h5-14H,3-4,15-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2636 kcal/mol

Physical Properties
Molecular Weight: 414.553 g/mol	logS: -5.95471	SlogP: 4.77364	Reactive groups: 0

Topological Properties
Globularity: 0.073192	Sterimol/B1: 2.14088	Sterimol/B2: 3.51042	Sterimol/B3: 6.53163
Sterimol/B4: 9.53069	Sterimol/L: 19.9344

Surface and Volume Properties
Accessible surface: 742.68	Positive charged surface: 480.107	Negative charged surface: 257.244	Volume: 427.625
Hydrophobic surface: 642.853	Hydrophilic surface: 99.827

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.