MMsINC Database Search


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MMsINC code: MMs01953348

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)C(C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H22N4O2/c1-10(2)20-8-14-15(18-9-20)21(17(23)19-16(14)22)13-6-5-11(3)12(4)7-13/h5-7,10,18H,8-9H2,1-4H3,(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3217 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.6167	SlogP: 1.84234	Reactive groups: 0

Topological Properties
Globularity: 0.101978	Sterimol/B1: 3.25108	Sterimol/B2: 3.43168	Sterimol/B3: 4.96517
Sterimol/B4: 7.25679	Sterimol/L: 15.2558

Surface and Volume Properties
Accessible surface: 559.15	Positive charged surface: 367.235	Negative charged surface: 191.915	Volume: 304.75
Hydrophobic surface: 380.79	Hydrophilic surface: 178.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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.