MMsINC Database Search


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MMsINC code: MMs00096672

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)CNc1cc2nc(n(c2cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0277 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.63283	SlogP: 4.51812	Reactive groups: 0

Topological Properties
Globularity: 0.0305564	Sterimol/B1: 3.1564	Sterimol/B2: 3.35728	Sterimol/B3: 4.26228
Sterimol/B4: 4.78515	Sterimol/L: 19.726

Surface and Volume Properties
Accessible surface: 593.559	Positive charged surface: 405.465	Negative charged surface: 188.094	Volume: 305.5
Hydrophobic surface: 518.309	Hydrophilic surface: 75.25

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