MMsINC Database Search


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MMsINC code: MMs00564513

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1OC)CNc1cc2ncn(c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0551 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.69092	SlogP: 4.2183	Reactive groups: 0

Topological Properties
Globularity: 0.049805	Sterimol/B1: 2.45437	Sterimol/B2: 3.61435	Sterimol/B3: 3.94815
Sterimol/B4: 7.01183	Sterimol/L: 19.3604

Surface and Volume Properties
Accessible surface: 607.914	Positive charged surface: 458.59	Negative charged surface: 149.324	Volume: 314.375
Hydrophobic surface: 522.222	Hydrophilic surface: 85.692

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.