MMsINC Database Search


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MMsINC code: MMs00876379

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O=C(N(C(CC)(C(=O)NC1CCCC1)C)c1ccccc1)c1nccnc1

InChI:

InChI=1/C21H26N4O2/c1-3-21(2,20(27)24-16-9-7-8-10-16)25(17-11-5-4-6-12-17)19(26)18-15-22-13-14-23-18/h4-6,11-16H,3,7-10H2,1-2H3,(H,24,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.776 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -2.8702	SlogP: 3.3509	Reactive groups: 0

Topological Properties
Globularity: 0.224028	Sterimol/B1: 2.76096	Sterimol/B2: 2.84587	Sterimol/B3: 5.75078
Sterimol/B4: 7.87665	Sterimol/L: 14.2084

Surface and Volume Properties
Accessible surface: 561.725	Positive charged surface: 422.823	Negative charged surface: 138.902	Volume: 362.125
Hydrophobic surface: 476.603	Hydrophilic surface: 85.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.