MMsINC Database Search


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MMsINC code: MMs00137974

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C18H21N3O2/c1-4-21-16-8-6-5-7-15(16)20-18(21)19-12-13-11-14(22-2)9-10-17(13)23-3/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)=58.327 kcal/mol

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

Topological Properties
Globularity: 0.118117	Sterimol/B1: 2.57258	Sterimol/B2: 2.73595	Sterimol/B3: 5.61198
Sterimol/B4: 6.42121	Sterimol/L: 16.9394

Surface and Volume Properties
Accessible surface: 588.954	Positive charged surface: 427.387	Negative charged surface: 161.567	Volume: 316.125
Hydrophobic surface: 514.242	Hydrophilic surface: 74.712

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.