MMsINC Database Search


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MMsINC code: MMs00913243

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C18H21N3O/c1-3-12-21-17-7-5-4-6-16(17)20-18(21)19-13-14-8-10-15(22-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2928 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.44405	SlogP: 4.5998	Reactive groups: 0

Topological Properties
Globularity: 0.0595239	Sterimol/B1: 2.09639	Sterimol/B2: 3.31398	Sterimol/B3: 3.76749
Sterimol/B4: 9.06676	Sterimol/L: 17.8009

Surface and Volume Properties
Accessible surface: 585.207	Positive charged surface: 401.098	Negative charged surface: 184.109	Volume: 306
Hydrophobic surface: 514.191	Hydrophilic surface: 71.016

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.