MMsINC Database Search


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MMsINC code: MMs02697015

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(C)c1cc(Nc2nc3c(n2C(CC)C)cccc3)ccc1

InChI:

InChI=1/C18H21N3O/c1-4-13(2)21-17-11-6-5-10-16(17)20-18(21)19-14-8-7-9-15(12-14)22-3/h5-13H,4H2,1-3H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1857 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.82722	SlogP: 4.855	Reactive groups: 0

Topological Properties
Globularity: 0.0772211	Sterimol/B1: 2.12479	Sterimol/B2: 2.36849	Sterimol/B3: 5.01726
Sterimol/B4: 9.75932	Sterimol/L: 13.6698

Surface and Volume Properties
Accessible surface: 555.444	Positive charged surface: 363.572	Negative charged surface: 191.872	Volume: 304.375
Hydrophobic surface: 484.254	Hydrophilic surface: 71.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.