MMsINC Database Search


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MMsINC code: MMs01140407

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2ccccc2)CC1)CC

InChI:

InChI=1/C21H26N4O/c1-2-19(26)25-14-11-18-17(15-25)21(24-12-7-4-8-13-24)23-20(22-18)16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1468 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.55228	SlogP: 3.69497	Reactive groups: 0

Topological Properties
Globularity: 0.0847085	Sterimol/B1: 2.56665	Sterimol/B2: 4.84523	Sterimol/B3: 5.46315
Sterimol/B4: 8.19318	Sterimol/L: 16.778

Surface and Volume Properties
Accessible surface: 625.133	Positive charged surface: 448.468	Negative charged surface: 171.493	Volume: 355.375
Hydrophobic surface: 546.256	Hydrophilic surface: 78.877

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.