MMsINC Database Search


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MMsINC code: MMs00970606

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O(CCCNC(=O)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C)C

InChI:

InChI=1/C21H26N4O2/c1-15-18(10-11-21(26)22-12-7-13-27-3)16(2)25-20(23-15)14-19(24-25)17-8-5-4-6-9-17/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7132 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -3.90235	SlogP: 3.82	Reactive groups: 0

Topological Properties
Globularity: 0.0310071	Sterimol/B1: 2.4266	Sterimol/B2: 3.27866	Sterimol/B3: 4.18403
Sterimol/B4: 8.32447	Sterimol/L: 23.3588

Surface and Volume Properties
Accessible surface: 702.942	Positive charged surface: 466.171	Negative charged surface: 236.771	Volume: 369.5
Hydrophobic surface: 609.634	Hydrophilic surface: 93.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.