MMsINC Database Search


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MMsINC code: MMs00564518

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1OC)CNc1nc2c(n1C)cccc2

InChI:

InChI=1/C18H21N3O2/c1-4-23-16-10-9-13(11-17(16)22-3)12-19-18-20-14-7-5-6-8-15(14)21(18)2/h5-11H,4,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8557 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.29266	SlogP: 4.2183	Reactive groups: 0

Topological Properties
Globularity: 0.0757089	Sterimol/B1: 2.43663	Sterimol/B2: 4.13142	Sterimol/B3: 4.41821
Sterimol/B4: 6.94009	Sterimol/L: 18.737

Surface and Volume Properties
Accessible surface: 607.224	Positive charged surface: 442.353	Negative charged surface: 164.871	Volume: 313.375
Hydrophobic surface: 526.685	Hydrophilic surface: 80.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.