MMsINC Database Search


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MMsINC code: MMs01064693

Type: Neutral
Formula: C₁₉H₂₈N₆O₂

SMILES:

O(CCNC(=O)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12)C

InChI:

InChI=1/C19H28N6O2/c1-27-11-8-20-19(26)14-6-5-9-24(12-14)17-16-18(22-13-21-17)25-10-4-2-3-7-15(25)23-16/h13-14H,2-12H2,1H3,(H,20,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.12 kcal/mol

Physical Properties
Molecular Weight: 372.473 g/mol	logS: -2.84969	SlogP: 1.79807	Reactive groups: 0

Topological Properties
Globularity: 0.0225274	Sterimol/B1: 2.69356	Sterimol/B2: 3.13439	Sterimol/B3: 3.28904
Sterimol/B4: 7.33834	Sterimol/L: 20.5066

Surface and Volume Properties
Accessible surface: 662.197	Positive charged surface: 568.151	Negative charged surface: 94.0459	Volume: 360.125
Hydrophobic surface: 542.787	Hydrophilic surface: 119.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.