MMsINC Database Search


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MMsINC code: MMs03427238

Type: Neutral
Formula: C₁₈H₂₆N₄O₂

SMILES:

O(CCCCCC)c1ccc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C18H26N4O2/c1-3-4-5-6-9-24-15-8-7-13(11-16(15)23-2)10-14-12-21-18(20)22-17(14)19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0001 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -4.62083	SlogP: 3.19947	Reactive groups: 0

Topological Properties
Globularity: 0.0580428	Sterimol/B1: 3.54157	Sterimol/B2: 4.42775	Sterimol/B3: 4.81677
Sterimol/B4: 6.75399	Sterimol/L: 19.3692

Surface and Volume Properties
Accessible surface: 635.699	Positive charged surface: 502.384	Negative charged surface: 133.315	Volume: 336
Hydrophobic surface: 443.07	Hydrophilic surface: 192.629

Pharmacophoric Properties
Hydrogen bond donors: 2	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.